Structure and phase stability of alloys based on systematic first principles thermodynamics calculations

基于系统第一原理热力学计算的合金结构和相稳定性

• 批准号: 23246111
• 负责人: TANAKA Isao
• 金额: $ 31.7万
• 依托单位: Kyoto University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011-04-01 至 2014-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-23246111/
• 关键词: 第一原理計算; セラミックス固溶体; 平衡状態図; 熱力学; 統計力学

Statistical thermodynamics plays a crucial role in modern materials science. The free energy of compounds is indispensable for discussing the phase stability. In general, a number of phenomena contribute to the temperature dependence of the free energy. In multicomponent systems, an important contribution to the free energy arises from the atomic configuration. The configurational effects have been estimated by density functional theory calculations and the cluster expansion method. Therefore, methodologies for computing the configurational properties, based on DFT calculations and the CE method, are proposed. We have constructed ground state structures and phase diagrams for a pseudobinary MgO-ZnO and MgO-NiO systems. In addition, the average structure at a finite temperature has been estimated by carrying out first-principles molecular dynamics calculations.

统计热力学在现代材料科学中起着至关重要的作用。化合物的自由能对于讨论相稳定性是必不可少的。一般来说，许多现象都会影响自由能的温度依赖性。在多组分系统中，原子构型对自由能的重要贡献。通过密度泛函理论计算和簇扩展方法估计了构型效应。因此，提出了基于 DFT 计算和 CE 方法的计算构型属性的方法。我们构建了准二元 MgO-ZnO 和 MgO-NiO 体系的基态结构和相图。此外，通过进行第一原理分子动力学计算，估计了有限温度下的平均结构。

项目成果

Ground-state search in multicomponent magnetic systems

• DOI: 10.1103/physrevb.85.012401
• 发表时间: 2012-01
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Y. Kumagai;Atsuto Seko;F. Oba;I. Tanaka

Al-L2,3 edge x-ray absorption spectra in III-V semiconductors : Many-body perturbation theory in comparison with experiment

III-V族半导体中的Al-L2,3边缘X射线吸收光谱：多体微扰理论与实验的比较

• DOI: 10.1103/physrevb.83.195206
• 发表时间: 2011
• 期刊: PHYSICAL REVIEW B
• 影响因子: 3.7
• 作者: W.Olvsson;I.Tanaka;T.Mizoguchi;G.Radtke;P.Puchnig;C.Ambrosh-Draxl
• 通讯作者: C.Ambrosh-Draxl

First-principles study of valence band offsets at ZnSnP2/CdS, ZnSnP2/ZnS, and related chalcopyrite/zincblende heterointerfaces

• DOI: 10.1063/1.4816784
• 发表时间: 2013-07-28
• 期刊: JOURNAL OF APPLIED PHYSICS
• 影响因子: 3.2
• 作者: Hinuma, Yoyo;Oba, Fumiyasu;Tanaka, Isao
• 通讯作者: Tanaka, Isao

ポスト遷移金属酸化物の結晶構造と相転移経路の系統的探索

后过渡金属氧化物晶体结构和相变路径的系统探索

• 发表时间: 2011
• 作者: M. Imafuku;K. Shimizu;J. Saida;S. Sato;T. Shobu;久野覚;田中功
• 通讯作者: 田中功

Data mining of lithium super-ionic

锂超离子数据挖掘

• 作者: 海塩渉;伊香賀俊治;大塚邦明;安藤真太朗;柳澤恵;Shuzo Furusaka;Isao Tanaka
• 通讯作者: Isao Tanaka