First-principles calculation for displacive phase transition of atomic-scale precipitates in aluminum alloys

被引：5
作者：
Liang, Jia [1 ,2 ]
Liu, Zi-Ran [1 ,2 ,3 ]
Rao, Kui [1 ,2 ]
Hu, Jing-Xin [1 ,2 ]
Li, Dong-Yang [4 ]
机构：
[1] Hunan Normal Univ, Dept Phys, Minist Educ, Changsha 410081, Peoples R China
[2] Hunan Normal Univ, Key Lab Low Dimens Struct & Quantum Manipulat, Minist Educ, Changsha 410081, Peoples R China
[3] Hunan Normal Univ, Key Lab Matter Microstruct & Funct Hunan Prov, Changsha 410081, Peoples R China
[4] Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB T6G 2H5, Canada
来源：
PHYSICS LETTERS A | 2021年 / 411卷
基金：
中国国家自然科学基金; 加拿大自然科学与工程研究理事会;
关键词：
Precipitation; First-principles calculation; Displacive phase transition; EARLY-STAGE PRECIPITATION; MG-SI ALLOYS; CRYSTAL-STRUCTURE; STABILITY; POINTS; ZONES;
D O I：
10.1016/j.physleta.2021.127569
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
In the precipitation of beta '' phase in Al-Mg-Si and Guinier-Preston-Bagaryatsky (GPB) zone in Al-Cu-Mg alloys, columns of atoms shifting phenomenon was reported as an important step for the displacive phase transition. We build an atomic crystal model and use first-principles calculation to simulate the displacive phase transitions in the aluminum alloys. We show that the model could be successfully applied in explaining experimental results of the phase transitions of early-stage precipitation in both Al-Mg-Si and Al-Cu-Mg alloys. Then we use the model to predict the promising ternary aluminum alloys that may have similar displacive phase transitions at early-stage of aging. The first-principles method and the database of displacive phase transition identified here enrich the theory of phase transitions in atomic-scale materials and help design novel aluminum alloys with early-stage aging hardening. (C) 2021 Elsevier B.V. All rights reserved.
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页数：7
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