HYBRID MOLECULAR DYNAMICS AND MONTE CARLO MODELING TO STUDY PHYSICAL-MECHANICAL PROPERTIES OF HIGH-ENTROPY ALLOY CoCrFeMnNi

被引：0

作者：

Korchuganov, A. V. ^{[1
]}

机构：

[1] Russian Acad Sci, Siberian Branch, Inst Strength Phys & Mat Sci, Akad Skii 2-4, Tomsk 634021, Russia

来源：

MATHEMATICA MONTISNIGRI | 2018年 / 42卷

基金：

俄罗斯科学基金会;

关键词：

computational modeling; molecular dynamics; Monte Carlo method; crystalline structure; mechanical properties; high-entropy alloys;

D O I：

暂无

中图分类号：

O1 [数学];

学科分类号：

0701 ; 070101 ;

摘要：

Structural and physical-mechanical properties of CoCrFeMnNi high-entropy alloys of different stoichiometric composition are investigated on the base of computer modeling. An approach based on the combined use of molecular dynamics and Monte Carlo methods was applied. This made it possible to obtain the thermodynamically equilibrium configurations of CoCrFeMnNi alloys at given fractions of chemical elements, temperature and pressure. Based on the obtained data set, the influence of the stoichiometric composition of CoCrFeMnNi high-entropy alloy on its structural characteristics (lattice parameter, radial distribution functions), phase stability (energy of different phases, configuration entropy) and physical-mechanical properties (Young's modulus and elastic limit) was investigated.

引用

页码：65 / 73

页数：9

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