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Insights into crystal growth and morphology evolution mechanism of multi-component carbide:Experiments and first-principles calculations 认领 引用 被引量：1
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作者 Yong Fan Yuyao Chen +7 位作者 Jin Wang Lei Gu Kaixuan Zhou Yuanyuan Gong Wei Liu Yonghao Zhao Xiangfa Liu Jinfeng Nie 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2026年第1期27-34,共8页
Multi-component transition metal carbides(MTMCs)have garnered significant attention for their out-standing high-temperature stability and versatile properties,which make them ideal candidates for a wide range of indus... Multi-component transition metal carbides(MTMCs)have garnered significant attention for their out-standing high-temperature stability and versatile properties,which make them ideal candidates for a wide range of industrial applications.However,the underlying mechanisms governing the crystal growth and morphological evolution of MTMCs remain poorly understood,hindering the design of materials with tailored characteristics.In this paper,we employ an in-situ liquid-solid reaction method to synthesize(HfTaZrNbTi)C MTMC powders and explore their crystal growth and morphology evolution.The synthesized(TiZrHfNbTa)C powders exhibit two distinct morphologies:cubic,primarily composed of Ti,Hf,Ta,and Zr with a small amount of Nb,and octahedral,rich in Ti and Ta with minor amounts of Hf,Nb,and Zr.First-principles calculations show that the surface energy of the(100)plane is lower than the(111)plane,leading to the formation of the cubic morphology.The octahedral morphology forms due to decreased mixing entropy and higher theoretical density compared to cubic particles.Our findings provide valuable insights into the crystal growth and morphology evolution mechanisms of high-entropy ceramics,contributing to the rational design of MTMCs with engineered crystal structures for diverse structural and functional applications. 展开更多
关键词 Multi-component carbide First-principles calculations Crystal growth Morphology evolution mechanism
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Estimation of Peierls-Nabarro stress of dislocations by the first-principles calculation in Mg alloys and their effects on plasticity 认领 引用
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作者 Mingdi Yu Jingya Wang +7 位作者 Zhigang Ding Bo Hu Hongwei Xiong Sheng Zhang Zhenfei Jiang Zhihua Dong Tao Ying Xiaoqin Zeng 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2026年第4期143-159,共17页
Poor plasticity is an intrinsic disadvantage of magnesium(Mg)alloys,which limits their wide application at room temperature.Alloying is an accepted method to tune the plastic deformation mode and improve plasticity.Ho... Poor plasticity is an intrinsic disadvantage of magnesium(Mg)alloys,which limits their wide application at room temperature.Alloying is an accepted method to tune the plastic deformation mode and improve plasticity.However,the effect of solute atoms on the activation of different dislocations is still unclear and has rarely been systematically investigated in Mg alloys.In this work,the formulations of Peierls-Nabarro stresses(σp)for edge and screw dislocations along various slip planes in Mg-X(X=Y,Ca,Nd,Zn,Al and Sn)alloys are firstly derivate,as well as the calculation of the parameter K(energy factor)based on the first-principles calculation.The effects of solute atoms on the σp of various types of dislocations are systematically studied.The difference of the σp between the Mg-X alloy and pure Mg,i.e.,△σp,is determined,which is strongly influenced by the solute atoms.The negative △σp reflects the promotion of dislocation activation.The relationship between the △σp of different non-basal dislocations and elongation in eight Mg-X alloys is explored.The simultaneous improvement of the activation of the prismaticand the pyramidaldislocations is discovered,which can be achieved by specific alloying elements.Cooperative activation of the prismaticand the pyramidaldislocations owing to the reduced △σp is shown to closely correlate with the significant increased plasticity of the Mg alloys.These findings advance a novel perspective on alloy design strategies for Mg alloys with improved plasticity. 展开更多
关键词 Mg alloys Peierls-Nabarro stress First-principles calculation Non-basal slip activity Generalized stacking fault energy
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Systematic Study of Fermi-Level Pinning at Crystalline Metal/GaN Interfaces:First-Principles Calculations and Diode Characterization 认领 引用
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作者 Xiaofei Liu Wen Ji +8 位作者 Jiaren Feng Ming Jiang Chunmin Cheng Wei Yu Hailing Guo Baikui Li Hui Li Zhaofu Zhang Xi Tang 《Rare Metals》 SCIE EI CAS CSCD 2026年第3期319-328,共10页
The Schottky barrier height(SBH),which serves as a pivotal determinant of charge carrier injection efficiency in electronic devices,critically governs electrical behavior at metal/semiconductor interfaces.However,pron... The Schottky barrier height(SBH),which serves as a pivotal determinant of charge carrier injection efficiency in electronic devices,critically governs electrical behavior at metal/semiconductor interfaces.However,pronounced metal-induced gap states at metal contact interfaces induce Fermi-level pinning,which constrains the controllability of the SBH and ultimately degrades device performance.In this work,atomic models of metal/GaN interfaces with diverse metal terminations are constructed on the basis of first-principles calculations.The interfacial electrical properties,including binding energies,charge density differences,and SBHs,are systematically investigated.The computational SBH results are further validated using the experimental current-voltage characteristics of fabricated metal-GaN Schottky diodes.For n-type SBHs of different metals,these calculation results reveal a robust linear correlation with metal work functions,yielding a moderate pinning factor(S≈0.31)that aligns closely with experimental and empirical values.These findings establish a theoretical foundation for SBH engineering at metal/GaN interfaces and offer valuable insights for the design of high-performance GaN-based devices. 展开更多
关键词 current-voltage characteristics first-principles calculations GaN devices Schottky barrier heights Schottky diodes
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Structural and mechanical properties of Mg-RE intermetallic compounds:High-throughput first-principles calculations 认领 引用
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作者 Mingqing Liao Xiaojie Zhang +5 位作者 Yuesheng Wu Fei Zhou Danni Yang Xiaohong Yuan Fengjiang Wang Chao Xu 《Journal of Rare Earths》 SCIE EI CAS CSCD 2026年第1期352-363,共12页
Rare earth(RE)Mg alloy is a thriving branch of high modulus Mg alloys,since there exist various precipitations to strengthen them.In this work,the structural and mechanical properties of ten different kinds of binary ... Rare earth(RE)Mg alloy is a thriving branch of high modulus Mg alloys,since there exist various precipitations to strengthen them.In this work,the structural and mechanical properties of ten different kinds of binary Mg-RE intermetallic compounds(IMCs),including B2,C14,C15,D019,D03,Mg7RE,Mg12RE,Mg17RE2,Mg24RE5,and Mg41RE5,were systematically investigated by first-principles calculations.The accuracy of the current work was validated by comparing it with limited previous work.The stability of those IMCs was evaluated by accurate convex hull(stable in energy)and elastic constants(mechanical stability).The atomic volume is linear with the ionic radii of corresponding RE elements in each IMC.Regarding the strengthening effect,both D03 and Mg12RE show considerable Young’s modulus when compared with pure Mg(about 44.6 GPa),and the maximum Young’s modulus reaches 74 GPa.For all ten IMCs,the strengthening effect follows the sequence:Mg12RE≈D03>Mg17RE2≈Mg41RE5>B2>C15>Mg7RE>Mg24RE5>C14>D019(for light rare earth elements),and D03≈Mg12RE>B2>Mg17RE2≈Mg41RE5>C14>C15>Mg24RE5>D019>Mg7RE(for heavy rare earth elements).In addition,the rule of mixture was validated for atomic volume,formation energy,and Young’s modulus in multicomponent Mgm(REs)n systems.Hence,this work provides abundant and fundamental data for designing and understanding novel precipitation-strengthening Mg alloys. 展开更多
关键词 Magnesium alloys Intermetallic compounds Rare earths Stability Mechanical properties First-principles
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Unveiling transition metal dinitrides for high-efficiency information devices through systematic first-principles calculations 认领 引用 被引量：2
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作者 Jun-Fei Ding Qiu-Shi Yao +4 位作者 Yun-Peng Qu Farid Man-shaii Shao-Lei Wang Xiao-Si Qi Yao Liu 《Rare Metals》 SCIE EI CAS CSCD 2025年第7期4789-4800,共12页
Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semi... Currently,the development of high-efficiency two-dimensional(2D)transistors is still hindered by the limited availability of suitable semiconductors and the contact resistance between the metal contact and the 2D semiconductors.Endeavors to address these challenges are highly desired.In this study,we conducted a comprehensive exploration of the potential 2D transition metal dinitrides(TMN2s,TM=all the 3d,4d and 5d transition metals)with hexagonal(h-)and trigonal(t-)phases through systematic first-principles calculations.Among all h-TMN2s and t-TMN2s structures,we identified 8 TMN2s that exhibit dynamical and thermal stability at room temperature.Of these,the h-TiN2,h-ZrN2and h-HfN2arefound to be semiconductors,and their direct bang gap,calculated at the HSE06 level,are 1.48,1.96 and 2.64 eV,respectively.The electron and hole mobility(μeandμh)of these three structures exceed 1×104and1×103cm2·V-1·s-1,respectively.Especially,theμeof h-TiN2amounts to 2.5×104cm2·V-1·s-1,and theμhof h-ZrN2reaches to 7.7×103cm2·V-1·s-1.Importantly,unlike the MoS2system,h-TMN2forms Ohm contacts with both transition metals(e.g.,Cu)and 2D metals(e.g.,graphene),with tunneling possibilities exceeding 50%in the Cu system.These outstanding intrinsic semiconductor properties and contact characteristics exhibited by h-TMN2highlight the immense potential of transition metal dinitrides in driving the advancement of next-generation information devices.Our findings significantly broaden the range of 2D materials and provide valuable insights for the development of high-eficiency 2D information devices. 展开更多
关键词 Two-dimensional(2D)materials Metal semiconductor contact Transition metal dinitrides 2D semiconductors First-principles calculations
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Designing strategy for developing excellent elastocaloric material of Ni-Mn-Ti alloys with doping from first-principles calculations 认领 引用 被引量：1
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作者 Lei Zhao Changlong Tan +6 位作者 Jianyong Wang Jie Yang Xiaochuan Wang Wenbin Zhao Jian Li Zhaohui Luan Xiaohua Tian 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2025年第25期317-326,共10页
Ni-Mn-Ti Heusler alloys have great potential for elastocaloric refrigeration due to the colossal caloric effect and good mechanical properties. However, theoretical calculations on the characterization of the elastoca... Ni-Mn-Ti Heusler alloys have great potential for elastocaloric refrigeration due to the colossal caloric effect and good mechanical properties. However, theoretical calculations on the characterization of the elastocaloric effect are rare. An important parameter to evaluate the elastocaloric effect is the transformation entropy change, whose main source is the vibrational entropy change (ΔSvib). Unfortunately, the widely used quasiharmonic approximation method fails in the prediction of the vibrational entropy for high-temperature austenite due to its dynamical instability at 0 K. To solve this problem, the temperature dependent effective potential method was used considering the temperature and anharmonic effect. Sc, V, and Zr doping at the Ti sites in B2 disordered Ni8Mn5Ti3 were studied about phase stability, martensitic transformation, and elastocaloric properties. The results revealed the austenitic structures of all the doping systems exhibit antiferromagnetic coupling characteristics at 300 K due to the temperature effect. Sc and Zr doping at the Ti sites decreased the ΔSvib value, whereas V doping at the Ti site increased the ΔSvib value. Further analysis proved the important evaluation criterion that the ΔSvib value increases with the tetragonal distortion ratio and volume change, which has important guiding significance for improving the elastocaloric effect. Besides, the calculations of elastic constants presented all the doping systems maintain outstanding ductility evaluated from the B/G ratio. This work provides an effective strategy for designing excellent elastocaloric material with large vibrational entropy change and good mechanical properties. 展开更多
关键词 Ni-Mn-Ti Element doping First-principles calculations Temperature dependent effective potential Elastocaloric properties
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Wetting and interfacial behavior of high entropy alloy filler on rare earth silicate system:Phase analysis and first-principles calculations 认领 引用
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作者 Shuai Zhao Buqiu Shao +6 位作者 Haiyan Chen Yuqi Hu Zhaoyi Pan Yongsheng Liu Pengcheng Wang Xiaoguo Song Wenya Li 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2025年第30期223-238,共16页
The vacuum reactive wetting and brazing of Er2Si2O7/MoSi2 coatings were investigated using a (CoFeNiCrMn)88Nb12 high-entropy alloy (HEA) brazing filler. The microstructural evolution and wettability ... The vacuum reactive wetting and brazing of Er2Si2O7/MoSi2 coatings were investigated using a (CoFeNiCrMn)88Nb12 high-entropy alloy (HEA) brazing filler. The microstructural evolution and wettability of the HEA filler were analyzed, with particular attention to the surface energy, interfacial stability, and electronic properties of the HEA fillerare earth silicate coating system, as determined by density functional theory (DFT). As Nb diffused into the interface and the ErNbO4 phase formed, the wetting angle gradually decreased to 23.12° The effective wetting and spreading of the HEA brazing filler on the rare earth silicate coating surface are strongly correlated with the formation of the ErNbO4 phase at the interface. Furthermore, DFT calculations reveal that the interfacial bonding energy between the BCC' and FCC' phases and the ErNbO4 phase, after the wetting reaction, is significantly higher than the bonding energy between the initial filler and Er2Si2O7. This finding suggests that the formation of the ErNbO4 phase improves the wetting and spreading behavior of the filler. 展开更多
关键词 High entropy alloy Wettability Microstructures First-principles calculations Interfaces
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Mechanism analysis of effect of MgO on reduction swelling behaviour of iron pellets in CO/H2atmosphere based on first-principles calculations 认领 引用
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作者 Hong-ming Long Jing-shu An +3 位作者 Xing-wang Li Ting Wu Sheng-ping He Jie Lei 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2025年第1期73-84,共12页
To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that th... To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that the MgO addition decreased the reduction swelling index(RSI)and reduction degree of pellets in both CO and H2atmospheres.During the stepwise reduction process of Fe2O3→Fe3O4→FeO,the reduction behaviour of pellets in CO and H2was similar,while the reduction rate of pellets in H2atmosphere was almost twice as high as that in CO atmosphere.During the stepwise reduction process of FeO→Fe,the RSI of pellets showed a logarithmic increase in CO atmosphere and a linear decrease in H2atmosphere.As investigated by first-principles calculations,C and Fe mainly formed chemical bonds,and the CO reduction process released energy,promoting the formation of iron whiskers.However,H and Fe produced weak physical adsorption,and the H2reduction process was endothermic,inhibiting the generation of iron whiskers.With Mg2+doping in FexO,the nucleation region of iron whiskers expanded in CO reduction process,and the morphology of iron whiskers transformed from“slender”to“stocky,”reducing RSI of the pellets. 展开更多
关键词 MgO CO atmosphere H2atmosphere Reduction degree Reduction swelling index First-principles calculation
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Microstructure and mechanical properties of 6061 aluminum alloy/galvanized steel laser-arc hybrid fusion-brazed welded joint: experiment and first-principles calculation 认领 引用 被引量：1
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作者 Hanxuan Zhang Yuchen Dong +2 位作者 Nan Li Jie Cui Liming Liu 《China Welding》 CAS 2025年第3期192-206,共15页
In this study,6061 aluminum alloy and galvanized steel fusion-brazed lap joints were obtained using a laser-arc hybrid heat source,and the effects of laser power variation on the microstructure,mechanical properties,a... In this study,6061 aluminum alloy and galvanized steel fusion-brazed lap joints were obtained using a laser-arc hybrid heat source,and the effects of laser power variation on the microstructure,mechanical properties,and fracture mechanism of the joints were ana-lyzed.The results showed that the tensile shear load initially increased with rising laser power,followed by a decrease.At a laser power of 240 W,the maximum tensile shear load was 2479.8 N/cm and the weak section of joint was in the Al-Fe reaction layer con-sisting of Fe(Al,Si)3,Fe2(Al,Si)5,and Fe(Al,Si)intermetallic compounds(IMCs).Computational results showed that the inherently high brittleness and hardness of Fe(Al,Si)3 and the high mismatch rates of Fe(Al,Si)3/Al interfaces were the key factor leading to the failure of the joints at lower heat input. 展开更多
关键词 Aluminum alloy Galvanized steel Intermetallic compounds Fracture mechanism First-principles calculation
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Thermodynamics Calculation of Reaction Synthesis Pathways for Ag-Al2O3 Powder By First-Principles Calculations 认领 引用
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作者 Yuanyuan Xiong Tong Wu +2 位作者 Lixin Sun Mingyu Hu Jie Yu 《Computers, Materials & Continua》 SCIE EI 2025年第12期4473-4489,共17页
Ag/Al2O3 powders are highly effective catalytic materials utilized in the epoxidation of ethylene to produce ethylene oxide.One of the critical challenges in this catalytic process is the stability of nano-sized... Ag/Al2O3 powders are highly effective catalytic materials utilized in the epoxidation of ethylene to produce ethylene oxide.One of the critical challenges in this catalytic process is the stability of nano-sized Ag particles,especially during high-temperature catalysis.However,this issue can be effectively addressed through in-situ reaction synthesis.To gain a deeper understanding of the underlying mechanisms,the phase transformation process and the thermodynamic mechanism of the oxidation reaction in the Ag/Al2O3 system have been investigated using firstprinciples thermodynamic calculations in conjunction with traditional thermodynamic data.These calculations,whose accuracy has been verified,provide valuable insights into the behavior of Ag and Al under different conditions.The results indicate that,during AgAl solid-solution oxidation,Ag-containing Al preferentially forms the stable intermediate phase Ag2Al instead of undergoing direct oxidation;this pathway becomes thermodynamically more favorable at higher Ag concentrations.With increasing temperature,Ag2Al is further oxidized to yield Ag and Al2O3.It is also found that above 237℃,Ag2O and AgAlO2 become unstable.The overall reaction pathway is solid solution→Ag2Al→Ag+Al2O3.This comprehensive study provides a robust theoretical calculation basis for the development and optimization of in-situ reaction-synthesized Ag/Al2O3 powder composite materials,which have significant potential for practical applications in catalysis. 展开更多
关键词 Ag/Al2O3 in-situ reaction first-principles calculations reaction synthesis mechanism computational thermodynamics
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First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si 认领 引用
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作者 Zi-Kai Zhou Jun Kang 《Chinese Physics B》 SCIE EI CAS CSCD 2025年第8期413-417,共5页
Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are chall... Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions.In this work,we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations.The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities,such as the Stark shift parameter.It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates.The results could be useful for developing quantum computing architectures based on shallow donors in Si. 展开更多
关键词 shallow donors first-principles calculations hyperfine interaction
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Influence of electrochemical polishing on the degradation behavior of magnesium-based porous scaffolds: experimental and first-principles calculations 认领 引用 被引量：1
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作者 Yuan Zhang Jun Wang +14 位作者 Mingran Zheng Delin Ma Qichao Zhao Zhaotong Sun Wancheng Li Jie Wang Hongyan Wang Junfei Huang Wenxiang Li Yijing Chen Minghui Zhao Shijie Zhu Liguo Wang Xiaochao Wu Shaokang Guan 《Rare Metals》 SCIE EI CAS CSCD 2025年第12期10514-10530,共17页
An ideal porous scaffold for bone tissue engineering should exhibit a degradation rate that matches the regeneration rate of the host tissue,thereby facilitating complete tissue replacement.Magnesium(Mg) and its alloy... An ideal porous scaffold for bone tissue engineering should exhibit a degradation rate that matches the regeneration rate of the host tissue,thereby facilitating complete tissue replacement.Magnesium(Mg) and its alloys have emerged as promising biomaterials due to their excellent biocompatibility and favorable mechanical properties.However,conventional manufacturing techniques often fail to eliminate microscopic structural defects within the scaffold's pores,which can accelerate degradation and hinder clinical applications.In this study,electrochemical polishing(EP) was employed to optimize the surface of porous scaffolds by effectively eliminating surface defects.After immersion in Hanks' solution for 7 days,the degradation rate of the EP-treated scaffolds was reduced by 62.5%.To better simulate the influence of proteins on scaffold degradation,bovine serum albumin was added to the Hanks' solution.Under this simulated physiological environment,EP treatment led to a 41.7%reduction in the degradation rate.Furthermore,in vivo implantation experiments,EP treatment resulted in an 83.1% decrease in the degradation rate of the porous scaffolds.The optimal EP parameters were first determined,followed by a systematic investigation of the degradation behavior of both untreated and EP-treated porous scaffolds through experimental analysis and first-principles calculations.The findings provide new insights into the degradation regulation of Mg-based porous scaffolds and establish a solid scientific foundation for their future applications in bone tissue engineering. 展开更多
关键词 Mg-based porous scaffolds Electrochemical polishing Surface modification BSA adsorption Firstprinciples calculations Degradation behavior
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First-principles Calculations of the Mechanical,Electronic,and Thermodynamic Properties of Cubic Aluminumcopper Intermetallic Compounds under Pressure 认领 引用
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作者 LUO Guoqiang ZHENG Aojun +3 位作者 GUO Chengcheng ZHOU Yiheng ZHANG Ruizhi ZHANG Jian 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS CSCD 2025年第4期1126-1139,共14页
The effects of pressure on the structural stability,elasticity,electronic properties,and thermodynamic properties of Al,Al3Cu,Al2Cu,Al4Cu9,AlCu3,and Cu were investigated using first-principles calculati... The effects of pressure on the structural stability,elasticity,electronic properties,and thermodynamic properties of Al,Al3Cu,Al2Cu,Al4Cu9,AlCu3,and Cu were investigated using first-principles calculations.The experimental results indicate that the calculated equilibrium lattice constant,elastic constant,and elastic modulus agree with both theoretical and experimental data at 0 GPa.The Young's modulus,bulk modulus,and shear modulus increase with increasing pressure.The influence of pressure on mechanical properties is explained from a chemical bond perspective.By employing the quasi-harmonic approximation model of phonon calculation,the temperature and pressure dependence of thermodynamic parameters in the range of 0 to 800 K and 0 to 100 GPa are determined.The findings demonstrate that the thermal capacity and coefficient of thermal expansion increase with increasing temperature and decrease with increasing pressure.This study provides fundamental data and support for experimental investigations and further theoretical research on the properties of aluminum-copper intermetallic compounds. 展开更多
关键词 intermetallics elasticity thermodynamic properties ab-initio calculations
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Exploring Kitaev Physics in Honeycomb Magnets A3Ni2XO6(A=Li,Na;X=Bi,Sb):Insights from First-Principles Calculations 认领 引用
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作者 Shi-Bo Zhao Jia-WanLi Yusheng Hou 《Chinese Physics Letters》 SCIE EI CAS CSCD 2025年第10期263-289,共27页
Magnets exhibiting the Kitaev interaction,a bond-dependent magnetic interaction in honeycomb lattices,are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states.However,... Magnets exhibiting the Kitaev interaction,a bond-dependent magnetic interaction in honeycomb lattices,are generally regarded as promising candidates for hosting novel phenomena like quantum spin liquid states.However,realizing such magnets remains a significant challenge.Recently,some studies have suggested honeycomb magnets A3Ni2XO6(A=Li,Na;X=Bi,Sb)with a high spin S=1 could serve as potential candidates for realizing strong Kitaev interactions.In this work,we systematically investigate their magnetic properties,with a particular emphasis on their Kitaev interactions,using first-principles calculations and Monte Carlo simulations.Our results indicate that all A3Ni2XO6compounds are zigzag antiferromagnets,and their magnetic moments almost tend to be out of plane.We find that their dominant magnetic interactions are the nearest-neighbor ferromagnetic and third-nearest-neighbor antiferromagnetic Heisenberg interactions,while their Kitaev interactions are extremely weak.By analyzing their electronic structures and the mechanism of generating their magnetic interactions,we reveal that either artificially tuning spin-orbit coupling or applying strain cannot produce sufficient spin-orbit entangled states to realize the intriguing Kitaev interactions.Our work advances the understanding of the magnetism in A3Ni2XO6compounds and provides insights for further exploration of Kitaev physics in honeycomb magnets. 展开更多
关键词 honeycomb latticesare kitaev interactiona honeycomb magnets magnetic properties Kitaev physics Ni XO quantum spin liquid stateshoweverrealizing first principles calculations
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Application of high-throughput first-principles calculations in ceramic innovation 认领 引用 被引量：22
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作者 Bin Liu Juanli Zhao +4 位作者 Yuchen Liu Jianqi Xi Qian Li Huimin Xiang Yanchun Zhou 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2021年第29期143-157,共15页
Recent technical progress in the industry has led to an urgent requirement on new materials with enhanced multi-properties.To meet this multi-property requirement,the materials consisting of three and more elements ha... Recent technical progress in the industry has led to an urgent requirement on new materials with enhanced multi-properties.To meet this multi-property requirement,the materials consisting of three and more elements have attracted increasing attention.However,facing to the nearly unknown huge multi-component materials system,the traditional trial and error method cannot provide sufficient data efficiently.Therefore,an efficient material innovation strategy is significant.The first-principles calculation based on the density functional theory is a powerful tool for both the accurate prediction of material properties and the identification of its underlying thermodynamics and dynamics.At the same time,the advances of computational methods and computer calculation abilities that are orders of magnitude faster than before make the high throughput first-principles calculations popular.At present,the simulation-assisted material design has become a main branch in the material research field and a great many successes have been made.In this article,the advances of the high throughput first-principles calculations are reviewed to show the achievements of the first-principles calculations and guide the future directions of its applications in ceramics. 展开更多
关键词 First-principles calculations Ceramics Defect Dynamics Structure-property relationship
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Changes of alloying elements on elasticity and solid solution strengthening ofα-Ti alloys:a comprehensive high-throughput first-principles calculations 认领 引用 被引量：10
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作者 Tao Liu Xiao-Yu Chong +4 位作者 Wei Yu Yun-Xuan Zhou Hai-Guang Huang Rong-Feng Zhou Jing Feng 《Rare Metals》 SCIE EI CAS CSCD 2022年第8期2719-2731,共13页
Herein,the effects of 33 alloying elements on the elastic properties and solid solution strengthening(SSS)of a-Ti alloys were systematically studied via first-principles calculations based on a dilute solid solution.A... Herein,the effects of 33 alloying elements on the elastic properties and solid solution strengthening(SSS)of a-Ti alloys were systematically studied via first-principles calculations based on a dilute solid solution.All alloying elements in these calculations were thermodynamically favorable,which indicated that these elements could be dissolved inα-Ti alloys.Ti35Os had the highest elastic modulus as compared to those of other dilute Tibased solid solutions.Au,Co,and Pt were found to be promising candidates for improving the ductilities ofα-Ti solid solution alloys.Solid solution strengthening was analyzed using Cottrell's and Labush's models.Based on the solid solubility,Ir,Rh,Ni,and Pt were found to possess the best solid solution hardening effects in the following order:Ir>Rh>Ni>Pt.The bonding state between Ti and the impurity atom was visually characterized owing to the difference between their charge densities.By integrating the calculations of mean bond length and mean population,the results showed that Ti-Os had the largest mean population and degree of delocalization of the electron cloud around the solute atom,implying ionic characteristics of Os and Ti.Furthermore,after analyzing the alloying elements of each group,we found thatⅧ-group elements(Ru,Rh,Pd,Os,Ir,Pt)had good potentials for improving the comprehensive mechanical properties of Ti alloys. 展开更多
关键词 Thermodynamics First-principles calculations Mechanical properties Titanium alloys Electronic structure
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Revealing essence of magnetostructural coupling of Ni-Co-Mn-Ti alloys by first-principles calculations and experimental verification 认领 引用 被引量：8
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作者 Zi-Qi Guan Jing Bai +8 位作者 Yu Zhang Jiang-Long Gu Xin-Jun Jiang Xin-Zeng Liang Run-Kai Huang Yu-Dong Zhang Claude Esling Xiang Zhao Liang Zuo 《Rare Metals》 SCIE EI CAS CSCD 2022年第6期1933-1947,共15页
In this work,the effects of Co doping on the magnetostructural coupling transformation of Ni50-xCoxMn50-yTiy(x=0-15,y=12.5-15)Heusler alloys were systematically investigated through the first-princi-ples c... In this work,the effects of Co doping on the magnetostructural coupling transformation of Ni50-xCoxMn50-yTiy(x=0-15,y=12.5-15)Heusler alloys were systematically investigated through the first-princi-ples calculations and experimental verification.The cal-culation result indicates that the doped Co atoms prefer to occupy the Ni sublattice.The Co atoms tend to flock together in terms of the lowest energy principle.Since the formation energy of the austenite is higher than that of the martensite,the alloys will undergo martensitic transfor-mation for the Ni50-xCoxMn37.5Ti12.5alloys(x=0-12.5).The magnetostructural coupling point of Ni50-xCoxMn37.5Ti12.5alloys is predicted in the vicinity of x=11-12.Based on the computational composition Ni37.5Co12.5Mn37.5Ti12.5,the Ni36Co14Mn36Ti14alloy with magnetostructural coupling near room temperature was experimentally developed by simultaneously increasing the Ti and Co contents.The largest magnetization change(ΔM)and magnetic entropy changes(ΔSm)obtained under magnetic field of 5 T for the martensitic transformation in the Ni36Co14Mn36Ti14 alloy are about 87.6 A·m2·kg-1and 21 J·kg-1·K-1,respectively.The fracture strength and strain for non-textured polycrystalline Ni36Co14Mn36Ti14alloy reach 953 MPa and 12.3%,respectively.The results show that the alloy not only possesses a large magne-tocaloric effect but also has excellent mechanical proper-ties.In addition,the 6 M modulated martensite is evidenced in the Ni-Co-Mn-Ti alloys via transmission electron microscopy technique. 展开更多
关键词 Ni-Co-Mn-Ti First-principles calculations Martensitic transformation Magnetostructural coupling Mechanical properties
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First-principles calculations of structural,elastic and electronic properties of AB2type intermetallics in Mg–Zn–Ca–Cu alloy 认领 引用 被引量：11
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作者 Pingli Mao Bo Yu +2 位作者 Zheng Liu Feng Wang Yang Ju 《Journal of Magnesium and Alloys》 CAS 2013年第3期256-262,共7页
Electronic structure and elastic properties of MgCu2,Mg2Ca and MgZn2phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The calculate... Electronic structure and elastic properties of MgCu2,Mg2Ca and MgZn2phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The calculated lattice parameters were in good agreement with the experimental and literature values.The calculated heats of formation and cohesive energies shown that MgCu2has the strongest alloying ability and structural stability.The elastic constants of MgCu2,Mg2Ca and MgZn2phases were calculated,the bulk moduli,shear moduli,Young's moduli and Poisson's ratio were derived.The calculated results shown that MgCu2,Mg2Ca and MgZn2are all ductile phases.Among the three phases,MgCu2has the strongest stiffness and the plasticity of MgZn2phase is the best.The density of states(DOS),Mulliken electron occupation number and charge density difference of MgCu2,Mg2Ca and MgZn2phases were discussed to analyze the mechanism of structural stability and mechanical properties. 展开更多
关键词 Intermetallics First-principles calculation Structural stability Electronic structure Elastic property
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Predicting the variation of stacking fault energy for binary Cu alloys by first-principles calculations 认领 引用 被引量：8
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作者 T.Cai K.Q.Li +4 位作者 Z.J.Zhang P.Zhang R.Liu J.B.Yang Z.F.Zhang 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2020年第18期61-65,共5页
The variation of stacking fault energy(SFE)in a number of binary Cu alloys is predicted through considering the Suzuki segregation by the full potential linearly augmented plane wave(FPLAPW)method.The calculated resul... The variation of stacking fault energy(SFE)in a number of binary Cu alloys is predicted through considering the Suzuki segregation by the full potential linearly augmented plane wave(FPLAPW)method.The calculated results show that some solute atoms(Mg,Al,Si,Zn,Ga,Ge,Cd,Sn,and Pb),which prefer to form the Suzuki segregation,may decrease the value of SFE;while the others(Ti,Mn,Fe,Ni,Zr,Ag,and Au),which do not cause the Suzuki segregation may not decrease the SFE.Furthermore,it is interesting to find that the former alloying elements are located on the right of Cu group while the latter on the left of Cu group in the periodic table of elements.The intrinsic reasons for the new findings can be traced down to the valences electronic structure of solute and Cu atoms,i.e.,the similarity of valence electronic structure between solute and Cu atoms increases the value of SFE,while the difference decreases the value of SFE. 展开更多
关键词 Cu-alloy Deformation behavior First-principles calculation Stacking fault energy
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Pressure-induced structure,electronic,thermodynamic and mechanical properties of Ti2AlNb orthorhombic phase by first-principles calculations 认领 引用 被引量：11
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作者 Zhen-Yi Wei Kang-Ming Hu +1 位作者 Bai-Sheng Sa Bo Wu 《Rare Metals》 SCIE EI CAS CSCD 2021年第10期2964-2974,共11页
Effects of pressure on lattice parameters, electronic, thermodynamic and mechanical properties of the fully ordered Ti2AlNb orthorhombic phase were studied using first-principles calculations based on density funct... Effects of pressure on lattice parameters, electronic, thermodynamic and mechanical properties of the fully ordered Ti2AlNb orthorhombic phase were studied using first-principles calculations based on density functional theory(DFT). The bonding nature for ordering orthorhombic Ti2AlNb was revealed quantitatively through the electronic structure analyzing. The external pressures play limited roles in the elastic anisotropy of the alloy due to the outstanding dynamical and mechanical stabilities under pressure. However, the shear modulus of O phase manifests anisotropic, where {010} shear planes are the easiest planes to cleave among the principal planes under all pressures.The heat capacities, volume expansions and thermal expansion coefficients were calculated using the quasi-harmonic approximation model based on the phonon dispersion curves. Meanwhile, the bulk modulus, Young’s modulus,shear modulus and the hardness are promptly enhanced under pressure. The predicted results give hints to design Ti2AlNb-based alloy as high-pressure applications. 展开更多
关键词 Ti2AlNb-based orthorhombic phase Pressure-induced effect Thermodynamic properties Mechanical properties First-principles calculations
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