Mg-Al-Ca-Sn合金中二元相金属间化合物结构稳定性、电子结构、弹性性质和热力学性质的第一性原理计算

中国有色金属学报(英文版), 2016, 26(1): 203-212. doi: 10.1016/S1003-6326(16)64107-9

Mg-Al-Ca-Sn合金中二元相金属间化合物结构稳定性、电子结构、弹性性质和热力学性质的第一性原理计算

王峰 ^1, , 孙士杰 ^2, , 于波 ^3, , 张峰 ^4, , 毛萍莉 ^5, , 刘正 ^6,

1.沈阳工业大学材料科学与工程学院,沈阳,110870

2.沈阳工业大学材料科学与工程学院,沈阳,110870

3.沈阳工业大学材料科学与工程学院,沈阳,110870

4.沈阳工业大学材料科学与工程学院,沈阳,110870

5.沈阳工业大学材料科学与工程学院,沈阳,110870

6.沈阳工业大学材料科学与工程学院,沈阳,110870

基金项目: Project(2013201018) supported by the Key Technologies Research and Development Program of Liaoning Province, China Project(LT201304) supported by the Program for Liaoning Innovative Research Team in University, China Project(20131083) supported by the Doctoral Starting up Foundation of Liaoning Province, China

关键词： Mg-Al系合金 , 第一性原理计算 , 电子结构 , 弹性性质 , 热力学性质

First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability, electronic structures, elastic properties and thermodynamic properties

Keywords： Mg-Al alloy , first-principles calculation , electronic structure , elastic properties , thermodynamic properties

通过第一性原理计算方法研究Mg-Al-Ca-Sn合金中主要强化相Mg17Al12、Al2Ca、Mg2Sn和Mg2Ca的结构稳定性、电子结构、弹性常数和热力学性质.计算所得晶格常数与实验值及文献值吻合.合金形成热和结合能计算结果表明,Al2Ca具有最强的合金形成能力和结构稳定性.通过对这些化合物的态密度、Mulliken电子占据数、金属性和差分电荷密度计算分析其结构稳定性机制.通过计算Mg17Al12、Al2Ca、Mg2Sn和Mg2Ca的弹性常数,推导出各相的体模量、剪切模量、弹性模量和泊松比.热力学性质计算结果表明,Al2Ca和Mg2Sn的Gibbs自由能低于Mg17Al12,即Al2Ca和Mg2Sn的晶体结构稳定性优于Mg17Al12相.因此,通过添加Ca和Sn元素可以提高Mg-Al系合金的热力学稳定性.

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