压力下AlLi,Al<sub>2</sub>Y,Al<sub>2</sub>La电子结构的第一性原理研究

郭亚琼; 赵宇宏; 侯华; 杨晓敏; 魏振华; 齐雷

doi:10.15980/j.tzzz.2017.03.024

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压力下AlLi,Al₂Y,Al₂La电子结构的第一性原理研究
Effects of Pressure on Electronic Structural,Mechanical Properties of the AlLi,Al₂Y,Al₂La Phase
2017年37卷第3期页码：319-323
纸质出版日期： 2017 ，
DOI： 10.15980/j.tzzz.2017.03.024

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[1]郭亚琼,赵宇宏,侯华,杨晓敏,魏振华,齐雷.压力下AlLi,Al_2Y,Al_2La电子结构的第一性原理研究[J].特种铸造及有色合金,2017,37(03):319-323.

Guo Yaqiong, Zhao Yuhong, Hou Hua, et al. Effects of Pressure on Electronic Structural,Mechanical Properties of the AlLi,Al₂Y,Al₂La Phase[J]. Special Casting & Nonferrous Alloys, 2017,37(3):319-323.
[1]郭亚琼,赵宇宏,侯华,杨晓敏,魏振华,齐雷.压力下AlLi,Al_2Y,Al_2La电子结构的第一性原理研究[J].特种铸造及有色合金,2017,37(03):319-323. DOI： 10.15980/j.tzzz.2017.03.024.

Guo Yaqiong, Zhao Yuhong, Hou Hua, et al. Effects of Pressure on Electronic Structural,Mechanical Properties of the AlLi,Al₂Y,Al₂La Phase[J]. Special Casting & Nonferrous Alloys, 2017,37(3):319-323. DOI： 10.15980/j.tzzz.2017.03.024.

摘要

采用基于密度泛函理论的CASTEP程序包

计算了不同压力下AlLi、Al

Y、Al

La相的结构、弹性与电子性能。结果表明

0GPa压力下3相的晶格参数与试验值以及其他理论值符合较好;在0

0GPa压力下

La相的体模量B、剪切模量G、杨氏模量E、B/G以及泊松比υ随着压力的增大而增大

因此材料的硬度增大

韧性和塑性增强;而AlLi在45GPa压力下体积模量B和杨氏模量E有所下降。态密度计算结果表明

在0

0GPa压力下

AlLi

Y随压力增加

结构依然稳定

没有发生相转变。

Abstract

The structure

elastic and electronic properties of AlLi

Al2 Y

Al2La phases under different pressure were calculated by using CASTEP program based on the density functional theory.The results indicate that the calculated lattice structural parameters under 0GPa are consistent with other experimental and theoretical data.The calculated elastic properties show that the bulky modulus B

shearing modulus G

Young′s modulus E

B/Gand Poisson′s ratioυfor Al2 Y

Al2La are increased with increasing in pressure from 0to 50 GPa

so hardness and ductility of the materials are improved with the increase of pressure.However

AlLi alloy is declined slightly in bulky modulus and Young′s modulus under 45 GPa.The calculated total density of states and partial density of states for AlLi

Al2 La and AlLi under different pressures show that structure remains stable and there is no induced structural phase transformation.