Ab initio determination of free energies and derived properties (heat capacities, vacancies, solvus boundaries) for selected Al alloys containing Si, Mg and Cu

从头算确定含 Si、Mg 和 Cu 的选定铝合金的自由能和衍生属性（热容、空位、固溶线边界）

• 批准号: 138361856
• 负责人: Professor Dr. Jörg Neugebauer
• 金额: --
• 依托单位: Max-Planck-Institut für Eisenforschung GmbH (MPIE)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/138361856?language=en
• 关键词: Ab; initio; determination; free; energies

This project continuous the efforts of the first funding period to derive thermodynamic properties of selected phases containing a subset of the elements Al-Si-Mg-Cu from first principles. We will make use of the already developed methodology to predict the free energy as a function of temperature, volume, and chemical composition. Previous simulations included besides quasiharmonic and electronic free energy contributions also the effect of anharmonic lattice vibrations and point defects (such as, e.g., vacancies). In the second funding period the methodology will be further developed in particular with respect to (i) the calculation of anharmonic contributions of alloys, (ii) the full free energy analysis for alloys with dilute impurity concentrations, and (iii) the consideration of chemical disorder on the investigated phases. Important systems in the analysis will be Cu-Si system, the Al-Cu-Si system and the Q phase. Similar to the first funding period the focus will be on the ab initio prediction of heat capacities, temperature dependent formation energies and concentration dependent solvus lines. For these quantities decisive new insights for the thermodynamic assessment with Calphad are expected, which can hardly be obtained from experiments.

该项目延续了第一个资助期的努力，从第一原理推导出包含元素 Al-Si-Mg-Cu 子集的选定相的热力学性质。我们将利用已经开发的方法来预测作为温度、体积和化学成分函数的自由能。先前的模拟除了准谐波和电子自由能贡献之外，还包括非谐波晶格振动和点缺陷（例如空位）的影响。在第二个资助期内，该方法将得到进一步发展，特别是在以下方面：（i）合金的非谐波贡献的计算，（ii）具有稀杂质浓度的合金的完整自由能分析，以及（iii）化学的考虑所研究相的紊乱。分析中的重要体系是Cu-Si体系、Al-Cu-Si体系和Q相。与第一个资助期类似，重点将放在热容量、温度相关的形成能和浓度相关的固溶线的从头开始预测上。对于这些量，Calphad 的热力学评估预计会有决定性的新见解，而这很难从实验中获得。

项目成果

Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies

描述空位形成能量的阿累尼乌斯定律的失效

• DOI: 10.1103/physrevx.4.011018
• 发表时间: 2014-02-10
• 期刊: Tetrahedron
• 影响因子: 2.1
• 作者: A. Glensk;B. Grabowski;T. Hickel;J. Neugebauer
• 通讯作者: J. Neugebauer

Perspectives on point defect thermodynamics

点缺陷热力学的观点

• DOI: 10.1002/pssb.201350155
• 发表时间: 2014-01-01
• 期刊: physica status solidi (b)
• 作者: J. Rogal;S. Divinski;M. Finnis;A. Glensk;J. Neugebauer;J. Perepezko;S. Schuwalow;M. Sluiter;B. Sundman
• 通讯作者: B. Sundman

Understanding Anharmonicity in fcc Materials: From its Origin to ab initio Strategies beyond the Quasiharmonic Approximation.

了解 fcc 材料中的非谐性：从其起源到超越准调和近似的从头算策略。

• DOI: 10.1103/physrevlett.114.195901
• 发表时间: 2015-05-12
• 期刊: Physical review letters
• 影响因子: 8.6
• 作者: A. Glensk;B. Grabowski;T. Hickel;J. Neugebauer
• 通讯作者: J. Neugebauer

First-principles calculations for point defects in solids

固体中点缺陷的第一性原理计算

• DOI: 10.1103/revmodphys.86.253
• 发表时间: 2014-03-28
• 期刊: Reviews of Modern Physics
• 影响因子: 44.1
• 作者: C. Freysoldt;B. Grabowski;T. Hickel;J. Neugebauer;G. Kresse;A. Janotti;C. Walle
• 通讯作者: C. Walle

Quaternary Al-Cu-Mg-Si Q Phase: Sample Preparation, Heat Capacity Measurement and First-Principles Calculations

四元 Al-Cu-Mg-Si Q 相：样品制备、热容测量和第一性原理计算

• DOI: 10.1007/s11669-015-0426-y
• 发表时间: 2016-04-01
• 期刊: Journal of Phase Equilibria and Diffusion
• 影响因子: 1.4
• 作者: A. Löffler;A. Zendegani;J. Gröbner;M. Hampl;R. Schmid;H. Engelhardt;M. Rettenmayr;F. Körmann;T. Hickel;J. Neugebauer
• 通讯作者: J. Neugebauer