Mg和Sc掺杂AlLi相的弹性性质和德拜温度的第一性原理研究

田晋忠; 马圣洁; 陈瀚; 鲁若鹏; 赵宇宏; 侯华

doi:10.15980/j.tzzz.2022.08.004

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Mg和Sc掺杂AlLi相的弹性性质和德拜温度的第一性原理研究
First-principle Method of Elastic Properties and Debye Temperature of Mg and Sc Doped AlLi Phase
2022年42卷第8期页码：940-943
纸质出版日期： 2022 ，
DOI： 10.15980/j.tzzz.2022.08.004

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田晋忠, 马圣洁, 陈瀚, 等. Mg和Sc掺杂AlLi相的弹性性质和德拜温度的第一性原理研究[J]. 特种铸造及有色合金, 2022,42(8):940-943.

Tian Jinzhong, Ma Shengjie, Chen Han, et al. First-principle Method of Elastic Properties and Debye Temperature of Mg and Sc Doped AlLi Phase[J]. Special Casting & Nonferrous Alloys, 2022,42(8):940-943.
田晋忠, 马圣洁, 陈瀚, 等. Mg和Sc掺杂AlLi相的弹性性质和德拜温度的第一性原理研究[J]. 特种铸造及有色合金, 2022,42(8):940-943. DOI： 10.15980/j.tzzz.2022.08.004.

Tian Jinzhong, Ma Shengjie, Chen Han, et al. First-principle Method of Elastic Properties and Debye Temperature of Mg and Sc Doped AlLi Phase[J]. Special Casting & Nonferrous Alloys, 2022,42(8):940-943. DOI： 10.15980/j.tzzz.2022.08.004.

摘要

基于第一性原理研究了Mg和Sc对AlLi相的弹性模量、各向异性和德拜温度的影响。结果表明，AlLi、Al

X和Al

X(X=Mg和Sc)相在0 K均能形成稳定结构且满足力学稳定性判据。Mg和Sc能提高AlLi相的剪切模量和杨氏模量，但对改善AlLi相的体积模量起消极作用。AlLi、Al

X和Al

X相的力学性能呈各向异性，其中Al

Mg的各向异性程度最高。AlLi相的脆性随着Mg或Sc的掺杂而增大。AlLi、Al

X和Al

X相的硬度和德拜温度具有相同的变化趋势。

Abstract

The effects of Mg and Sc elements on the elastic moduli

anisotropy

and Debye temperature of AlLi phase were investigated by first-principles method. The results indicate that AlLi

X and Al

X（X=Mg and Sc） phases can form a stable structure at 0 K and meet the mechanical stability criterion. The shear modulus and Young’s modulus of AlLi phase are increased by Mg and Sc elements

which play a negative role in improving the bulk modulus of AlLi phase. AlLi

X and Al

X phases show anisotropy

among which Al

Mg has the highest degree. The brittleness of AlLi phase is increased with the doping of Mg or Sc. The hardness and Debye temperature of AlLi

X and Al

X phases have the similiar changing trend.

关键词

第一性原理AlLi相弹性性质德拜温度

Keywords

First-principleAlLi PhaseElastic PropertiesDebye Temperature

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