首页|高压下Mg2Ni合金结构稳定性和弹性性质的第一性原理研究

高压下Mg2Ni合金结构稳定性和弹性性质的第一性原理研究

First-principles calculation of structural stability and mechanical properties of Mg2Ni alloy under high pressure

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基于密度泛函理论的第一性原理,本文对不同压强下Mg2Ni合金的晶格结构和力学性能进行了计算和分析.计算结果表明:在0~60 GPa范围内,Mg2Ni的晶格常数和晶胞体积随压强增加而单调减小.Mg2Ni的弹性常数C11、C12、C13、C33 和C44 在0~35 GPa压强下满足稳定性判据,在40~60 GPa压强下不满足稳定性判据,表明机械性能不稳定.高压会增强Mg2Ni的体模量B、杨氏模量Y、剪切模量G.Mg2Ni的柯西压力、G/B和泊松比,均表明Mg2Ni在0~5 GPa压强下表现出脆性,在7~35 GPa压强下表现出延展性.
The lattice constants,cell volumes and Mechanical properties of Mg2Ni alloy at different pressures were calculated and analyzed by the first-principles investigations.It was shown that lattice parameters and volume of Mg2Ni decreased gradually with increased pressures in the range of 0~60 GPa,and the elastic con-stant C11,C12,C13,C33 and C44 of Mg2Ni satisfied the stability criterion at 0~35 GPa pressure.The stability cri-terion was not satisfied at the pressure of 40~60 GPa,which suggest mechanical instability.The bulk modu-lus B,Young's modulus Y and shear modulus G of Mg2Ni all increased with the increase of pressure,which meant good mechanical properties in high pressure environment.The Cauchy pressure,G/B and Poisson's ra-tio of Mg2Ni showed that Mg2Ni exhibited brittleness at pressure of 0~5 GPa and ductility at pressure of 7~35 GPa.

Mg2Ni alloyMechanical propertiesFirst-principles

肖雄、逯来玉、饶梓楚

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四川师范大学物理与电子工程学院,成都 610068

Mg2Ni合金 力学性能 第一性原理

国家自然科学基金四川省大学生创新训练项目四川师范大学科研项目

50952025S202310636137024-341055001

2024

四川大学学报(自然科学版)
四川大学

四川大学学报(自然科学版)

CSTPCD北大核心
影响因子:0.358
ISSN:0490-6756
年,卷(期):2024.61(3)