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.

该项目连续第一个融资期为从第一原理中含有元素的子集的选定阶段的热力学特性而进行的努力。我们将利用已经开发的方法来预测自由能，这是温度，体积和化学成分的函数。先前的仿真除了准时和电子自由能的贡献外，还具有Anharmonic晶格振动和点缺陷（例如，空缺）的效果。在第二个资金期间，该方法将特别针对（i）计算合金的非谐作用，（ii）稀释杂质浓度的合金的全部自由能分析，以及（iii）对研究阶段的化学疾病的考虑。分析中的重要系统将是CU-SI系统，Al-Cu-SI系统和Q阶段。与第一个融资期类似，重点将放在热能，温度依赖性形成能和浓度依赖性溶剂线的概述上。对于这些数量的决定性新见解，可以预期使用Calphad进行热力学评估，这几乎无法从实验中获得。

项目成果

Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg–Si system

• DOI: 10.1016/j.calphad.2012.02.001
• 发表时间: 2012-06
• 期刊: Calphad-computer Coupling of Phase Diagrams and Thermochemistry
• 影响因子: 2.4
• 作者: M. Schick;B. Hallstedt;A. Glensk;B. Grabowski;T. Hickel;M. Hampl;J. Gröbner;J. Neugebauer;R. Schmid-Fetzer

First-principles calculations for point defects in solids

• 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: Freysoldt, Christoph;Grabowski, Blazej;Van de Walle, Chris G.
• 通讯作者: Van de Walle, Chris G.

Perspectives on point defect thermodynamics

• DOI: 10.1002/pssb.201350155
• 发表时间: 2014-01
• 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

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

• DOI: 10.1007/s11669-015-0426-y
• 发表时间: 2015-11
• 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-Fetzer;H. Engelhardt;M. Rettenmayr;F. Körmann;T. Hickel;J. Neugebauer