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A comparison of the mixing thermodynamics of the antifluorite-structured Mg2Si1−xGex, Mg2Sn1−xGex and Mg2Si1−xSnx alloys from first principles
Vacuum ( IF 3.8 ) Pub Date : 2020-12-30 , DOI: 10.1016/j.vacuum.2020.110018
A. Ektarawong , S. Khamkaeo , B. Alling , T. Bovornratanaraks

The mixing thermodynamics of the antifluorite-structured Mg2Si1xGex is investigated using the first-principles calculations. We find that Mg2Si and Mg2Ge readily mix with each other leading to formation of a single-phase random solid solutions of Mg2Si1xGex across the entire composition range from the temperature of about 50 K and above. At 0 K, Mg2Si1xGex exhibits a weak energy preference toward local phase segregation into Mg2Si and Mg2Ge without forming any ordered patterns of Si and Ge atoms. Through a comparison with the mixing thermodynamics of Mg2Sn with Mg2Si or Mg2Ge, a small lattice misfit between Mg2Si and Mg2Ge of less than 1 % is responsible for the formation of stable Mg2Si1xGex random solid solutions at such a low temperature. Besides their thermodynamic stability, our prediction reveals that the random solid solutions of Mg2Si1xGex are dynamically and mechanically stable. These findings justify the uses of structural models of Mg2Si1xGex, assuming a random distribution of Si and Ge atoms in the previous theoretical studies, and also provide an insight into the complete solubility of Mg2Ge in Mg2Si and vice versa at all temperature where the atomic diffusion is activated.



中文翻译:

抗萤石结构的Mg 2 Si的混合热力学比较1个-X通用电器X,镁21个-X通用电器X和Mg 2 Si1个-XX 第一性原理的合金

抗萤石结构的Mg 2 Si的混合热力学1个-X通用电器X使用第一性原理计算进行研究。我们发现Mg 2 Si和Mg 2 Ge容易相互混合,导致形成Mg 2 Si的单相随机固溶体1个-X通用电器X整个组合物的温度范围约为50K以上。在0 K下,Mg 2 Si1个-X通用电器X对局部相偏析成Mg 2 Si和Mg 2 Ge表现出较弱的能量偏好,而没有形成任何有序的Si和Ge原子。通过与Mg 2 Sn与Mg 2 Si或Mg 2 Ge的混合热力学进行比较,Mg 2 Si和Mg 2 Ge之间小于1%的小晶格失配是形成稳定Mg 2 Si的原因。1个-X通用电器X在如此低的温度下形成无规固溶体。除了其热力学稳定性外,我们的预测还表明Mg 2 Si的随机固溶体1个-X通用电器X具有动态和机械稳定性。这些发现证明了使用Mg 2 Si结构模型的合理性1个-X通用电器X,假设在先前的理论研究中Si和Ge原子是随机分布的,并且还可以洞悉在激活原子扩散的所有温度下Mg 2 Ge在Mg 2 Si中的完全溶解性,反之亦然。

更新日期:2021-01-08
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