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A first-principles study on elastic properties and stability of Ti_xV_(1-x)C multiple carbide 被引量：2

多组元碳化物Ti_xV_(1-x)C弹性性能与稳定性的第一性原理研究(英文)
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摘要 The structure,stability and elastic properties of di-transition-metal carbides TixV1-xC were investigated by using the first-principles with a pseudopotential plane-waves method.The results show that the equilibrium lattice constants of TixV1-xC show a nearly linear reduction with increasing addition of V.The elastic properties of TixV1-xC are varied by doping with V.The bulk modulus of Ti0.5V0.5C is larger than that of pure TiC,as well as Ti0.5V0.5C has the largest C44 among TixV1-xC（0≤x≤1）,indicating that Ti0.5V0.5C has higher hardness than pure TiC.However,Ti0.5V0.5C presents brittleness based on the analysis of ductile/brittle behavior.The Ti0.5V0.5C carbide has the lowest formation energy,indicating that Ti0.5V0.5C is more stable than all other alloys. 采用基于密度泛函理论的第一性原理赝势平面波方法,研究过渡族多组元碳化物TixV1-xC的结构、稳定性及弹性性能。结果表明:TixV1-xC的晶格常数随着V的增多而线性递减;TiC晶体中掺杂V后导致力学性能发生变化;与TiC相比,Ti0.5V0.5C具有较大的体模量和最大的弹性系数C44,表明Ti0.5V0.5C具有比TiC高的硬度,但Ti0.5V0.5C的脆性最大;Ti0.5V0.5C具有最小的形成能,表明Ti0.5V0.5C最稳定。
作者 王新洪 张敏 阮立群 邹增大
机构地区 山东大学材料液固结构演变与加工教育部重点实验室 山东大学机械工程学院 熊本大学机械系统工程系
出处 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第6期1373-1377,共5页 中国有色金属学报（英文版）
基金 Project(Z2006F07)supported by Natural Science Foundation of Shandong Province,China
关键词 elastic properties TixV1-xC carbide the first-principles phase stability 弹性性能 TixV1-xC碳化物 第一性原理 相稳定性
分类号 TB303 [一般工业技术—材料科学与工程]
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参考文献19

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共引文献5

同被引文献61

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Transactions of Nonferrous Metals Society of China
2011年 第6期

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