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在β-AlFeSi阶段调查Al/Si混合站点占用率

Paul Lafaye¹, Minh Duc Vo¹, Javier Jofre¹

¹CRCT-Polytechnique Montréal, Chem. Eng., Box 6079, Station Downtown, Montréal, Qc, H3C 3A7, Canada. paul.lafaye@polymtl.ca.

Physical chemistry chemical physics : PCCP

|July 18, 2023

概括

这项研究模拟了β-AlFeSi中和的位点占用,揭示了一个新的亚晶格模型,该模型准确地描述了热力学特性和化学排序,改进了现有的模型.

科学领域:

材料科学材料科学材料科学
计算材料科学科学计算材料科学
热力学是一种热力学.

背景情况:

β-AlFeSi阶段表现出复杂的 (Al) 和 (Si) 原子的混合位置占用.
准确的热力学描述对于理解和预测材料行为至关重要.
现有的β-AlFeSi子晶格模型可能在其热力学描述中含有不准确性.

研究的目的:

在β-AlFeSi阶段调查Al和Si的混合位点占用.
为β-AlFeSi固体溶液开发和验证一个准确的热力学模型.
为了比较不同子格子模型的预测准确度.

主要方法:

用密度函数理论 (DFT) 计算了64个有序的末端结构的形成度.
通过德拜模型确定热容量,包括弹性常数和状态方程.
使用复合能量形式主义 (CEF) 来计算配置,以计算300 K和938 K的场地占用分数.

主要成果:

导出了混合固体溶液的度,用于各种各样的化合物.
计算了所有末端成员的吉布斯自由能量.
通过合并特定的Al/Si位点,确定了一种新的,准确的子晶格模型,其性能优于通常接受的模型.

结论:

提出的简单而准确的子晶格模型显著改善了β-AlFeSi固体溶液的热力学描述.
在文献中普遍接受的子格子模型产生了相当大的错误.
这项研究为量化化学排序和理解β-AlFeSi.Si中的Al/Si位点占用提供了关键数据.

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