特殊HCP二元溶液相的热力学性质 准随机结构

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摘要翻译：
本文给出了取代hcp$a_{1-x}b_x$二元随机解($x=0.25$，0.5和0.75）的三种特殊准随机结构(SQS)。这些结构能够模拟最重要的对和多位相关函数，对应于这些组成下的完全随机hcp溶液。由于生成的结构尺寸相对较小，可以用第一性原理方法计算无规hcp合金的性能。这些结构被放松，以便在每种组成中找到它们的最低能量构型。在某些情况下，发现完全松弛导致它们的双亲对称性完全丧失，因此也进行了不允许局部松弛的几何优化。总的来说，Cd-Mg、Mg-Zr、Al-Mg、Mo-Ru、Hf-Ti、Hf-Zr和Ti-Zr七个二元系的第一性原理结果与实验测量的生成焓和晶格参数一致。因此，本文提出的SQS可以广泛应用于研究随机hcp解的行为。
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英文标题：
《Thermodynamic properties of binary HCP solution phases from special
  quasirandom structures》
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作者：
Dongwon Shin, Raymundo Arr\'oyave, Zi-Kui Liu, Axel van de Walle
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最新提交年份：
2007
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分类信息：

一级分类：Physics        物理学
二级分类：Materials Science        材料科学
分类描述：Techniques, synthesis, characterization, structure.  Structural phase transitions, mechanical properties, phonons. Defects, adsorbates, interfaces
技术，合成，表征，结构。结构相变，力学性质，声子。缺陷，吸附质，界面
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一级分类：Physics        物理学
二级分类：Statistical Mechanics        统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
--

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英文摘要：
  Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositions. Due to the relatively small size of the generated structures, they can be used to calculate the properties of random hcp alloys via first-principles methods. The structures are relaxed in order to find their lowest energy configurations at each composition. In some cases, it was found that full relaxation resulted in complete loss of their parental symmetry as hcp so geometry optimizations in which no local relaxations are allowed were also performed. In general, the first-principles results for the seven binary systems (Cd-Mg, Mg-Zr, Al-Mg, Mo-Ru, Hf-Ti, Hf-Zr, and Ti-Zr) show good agreement with both formation enthalpy and lattice parameters measurements from experiments. It is concluded that the SQS's presented in this work can be widely used to study the behavior of random hcp solutions.
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PDF链接：
https://arxiv.org/pdf/708.3995

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