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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(英文),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.]
First-principles study of mechanical, electronic properties of the nickel-molybdenum binary compounds under pressure
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Received:January 13, 2016  Revised:July 17, 2016
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Key words: First-principles  Ni-Mo binary compounds  mechanical properties  electronic structures
Foundation item: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)
Author NameAffiliationE-mail
Wang Juan North University of China 1067800879@qq.com 
Hou Hua North University of China  
Zhao Yuhong North University of China zyh388@sina.com 
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Abstract:
      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.