王娟,侯华,赵宇宏.第一性原理研究压力下Ni-Mo二元化合物的力学性能和电子结构[J].稀有金属材料与工程,2018,47(3):846~852.[Wang Juan,Hou Hua,Zhao Yuhong.First-principles study of mechanical, electronic properties of the nickel-molybdenum binary compounds under pressure[J].Rare Metal Materials and Engineering,2018,47(3):846~852.]
第一性原理研究压力下Ni-Mo二元化合物的力学性能和电子结构
投稿时间:2016-01-13  修订日期:2016-07-17
中文关键词:  第一性原理  Ni-Mo二元化合物  力学性能  电子结构
基金项目:国家科技部国际科技合作项目(2014DFA50320);国家自然科学基金(No.51574207,51574206,51204147,51274175);山西省国际科技合作项目(2013081017, 2012081013)
中文摘要:
      采用基于密度泛函理论的第一性原理方法研究压力对Ni-Mo二元化合物Ni4Mo、Ni3Mo(DOa)、Ni3Mo(DO22)、Ni2Mo力学性能和电子结构的影响。研究表明:0~40GPa压力范围内,随着压力的增大,相对体积V/V0不断减小且趋势减缓;形成热均为负值,且随着压力的增大形成热减小,说明增大压力可提高化合物的合金化能力;体积模量B、剪切模量G、杨氏模量E、拉梅常数λ、硬度H的计算结果表明压力可提高四种化合物的抗变形、抗压缩能力及硬度,另外,B/G和泊松比ν表明所有化合物均为延性和塑性的;进行态密度的分析,阐明增大压力可提高四种化合物的稳定性及硬度。
First-principles study of mechanical, electronic properties of the nickel-molybdenum binary compounds under pressure
英文关键词:First-principles  Ni-Mo binary compounds  mechanical properties  electronic structures
英文摘要:
      The effects of high pressure on mechanical properties and electronic structures of Ni-Mo binary compounds (Ni4Mo、Ni3Mo(DOa)、Ni3Mo(DO22)、Ni2Mo) have been studied by first-principles calculation based on density functional theory method.Studies have shown that:The values of V/V0 decrease with pressure and the rates of change decrease gradually. The formation enthalpy are negative, and decrease with pressure.Thus high pressure can improve the ability of alloying.The calculated results of bulk modulus B、shear modulus G、Young"s modulus E、Lama constant λ and Hardness H illustrate that pressure can improve the resistance to deformation、compression resistance and hardness of four compounds. In addition,ratio of bulk modulus to shear modulus B/G and poisson"s ratio ν shows that all the considered compounds are ductile materials.The state density are also analyzed to explain the physical origin of the pressure effect on four compounds.Thus suggests that increasing pressure can improve?the stability and hardness of all compounds.
作者单位E-mail
王娟 中北大学材料科学与工程学院 1067800879@qq.com 
侯华 中北大学材料科学与工程学院  
赵宇宏 中北大学材料科学与工程学院 zyh388@sina.com 
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