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低固溶镁-铝和铝-镁合金高压熔点的第一性原理模拟
First-Principles Simulation of the High-Pressure Melting Points of Dilute Solid-Solution Mg-Al and Al-Mg Alloys
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- DOI:
- 作者:
- 李丽婷1,2高兴誉1杨真2咸家伟1宋海峰1
LI Liting 1,2 , GAO Xingyu 1 , YANG Zhen 2 , XIAN Jiawei 1 , SONG Haifeng 1
- 作者单位:
- 1. 北京应用物理与计算数学研究所计算物理重点实验室2. 北京科技大学应用物理研究所
1. Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China; 2. Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China
- 关键词:
- 低固溶合金;高压熔点;第一性原理分子动力学;镁-铝合金;铝-镁合金;相似原子环境方法;固液共存法;
dilute solid-solution alloys; high-pressure melting point; first-principles molecular dynamics; Mg-Al alloys; Al-Mg alloys; similar atomic environment method; solid-liquid coexistence method
- 摘要:
- 以往虽然针对镁(Mg)、铝(Al)单质的高压熔化曲线开展了较多研究,但是对于Mg-Al和Al-Mg合金的高压熔化却鲜有报道。本工作结合固溶无序结构建模的相似原子环境(SAE)方法,以及熔点模拟的固液共存法,实现了低固溶合金高压熔点的第一性原理分子动力学模拟。在此基础上初步研究了2种低固溶Mg-Al和Al-Mg合金的高压熔点,这2种合金分别是AZ31B和LF6Al。计算发现,高压下LF6Al的熔化温度略低于Al的熔化温度,而AZ31B的熔化温度非常接近Mg的熔化温度,为后续深入研究组分变化对Mg-Al和Al-Mg合金高压熔点的影响规律奠定了基础。
Despite extensive investigations on the high-pressure melting curves of magnesium (Mg) and aluminum (Al),
there have been very few reports on those of Mg-Al and Al-Mg alloys. In this work, first-principles molecular dynamics
simulation of the high-pressure melting points of dilute solid-solution alloys was carried out by combining structural
modelling of disordered solid-solution alloys using the similar atomic environment (SAE) method and melting point
simulation using the solid-liquid coexistence method. Based on this, the high-pressure melting points of two dilute
solid-solution alloys, a Mg-Al alloy AZ31B, and an Al-Mg alloy LF6Al, were then calculated. Our preliminary calculations
show that at high pressures, the melting temperature of LF6Al is slightly lower than that of Al, and the melting temperature
of AZ31B is very close to that of Mg. This work paves the way for further investigation of the effects of alloy composition
on the high-pressure melting of Mg-Al and Al-Mg alloys.