First-principle Calculation on Mechanical Properties of FeAl<sub>x</sub>NiCrMn High-Entropy Alloys

Zhang Hui; Li Xingguo; Guo Guqing; Wu Wei; Chang Chao

doi:10.15980/j.tzzz.2020.10.029

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First-principle Calculation on Mechanical Properties of FeAl_xNiCrMn High-Entropy Alloys
Vol. 40, Issue 10, Pages: 1172-1176(2020)
Published： 2020 ，
DOI： 10.15980/j.tzzz.2020.10.029

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[1]张辉,李兴国,郭古青,吴伟,常超.FeAl_xNiCrMn系高熵合金力学性能的第一性原理计算[J].特种铸造及有色合金,2020,40(10):1172-1176.

Zhang Hui, Li Xingguo, Guo Guqing, et al. First-principle Calculation on Mechanical Properties of FeAl_xNiCrMn High-Entropy Alloys. [J]. Special Casting & Nonferrous Alloys 40(10):1172-1176(2020)
[1]张辉,李兴国,郭古青,吴伟,常超.FeAl_xNiCrMn系高熵合金力学性能的第一性原理计算[J].特种铸造及有色合金,2020,40(10):1172-1176. DOI： 10.15980/j.tzzz.2020.10.029.

Zhang Hui, Li Xingguo, Guo Guqing, et al. First-principle Calculation on Mechanical Properties of FeAl_xNiCrMn High-Entropy Alloys. [J]. Special Casting & Nonferrous Alloys 40(10):1172-1176(2020) DOI： 10.15980/j.tzzz.2020.10.029.

摘要

通过固溶体特征参数和第一性原理

分析了FeAl

NiCrMn系高熵合金的晶体结构类型

并探究了Al含量对合金晶体结构及相关力学性能的影响。从固溶体特征参数计算、能量分析、材料力学稳定性判据等方面进行研究

发现FeAl

NiCrMn（x=0

0.25

0.5

0.75

摩尔分数）系高熵合金主要以单一的面心立方固溶体结构存在。随着Al含量增加

合金的晶格常数将逐步增大

熔点和硬度均先增大后减小。当x为0.75时

合金的弹性模量、剪切模量相比其他FeAl

NiCrMn（x=0

0.25

0.5

1）合金更大;当x为0.25时

合金的体模量最大。同时

Al含量的增加也导致FeAl

NiCrMn系合金塑性逐步降低

x=0.5是合金由韧性变为脆性的临界值

也是合金由弹性各向异性转变为弹性各向同性的临界值。

Abstract

The crystal structure types of FeAl

NiCrMn high entropy alloy were analyzed by the solid solution characteristic parameters and the first principle

and the effects of Al content on the crystal structure and mechanical properties of FeAl

NiCrMn high-entropy alloy was investigated.From the aspects of calculation of solid solution characteristic parameters

energy analysis

and stability criterion of material mechanics

it is found that FeAl

NiCrMn（x=0

0.25

0.5

0.75

1）high-entropy alloy mainly exists in a single face-centered cubic solid solution structure.The results reveal that the lattice constant of FeAl

NiCrMn alloy is gradually increased with Al content increase

and the melting point and hardness of the alloy is first increased and then decreased.When x=0.75

the elastic modulus and shear modulus of the alloy will be more than those of other FeAl

NiCrMn alloys（x=0

0.25

0.5

1）.When x=0.25

the bulk modulus of the alloy reaches the maximum value.Meanwhile

the plasticity of FeAl

NiCrMn alloy is decreased gradually with increasing in Al content.The molar content of 0.5 is not only the critical value for the alloy to change from toughness to brittleness

but also from elastic anisotropy to elastic isotropy.