First-principles-based statistical thermodynamics simulation on multicomponent alloys including interfaces

2014 Fiscal Year Final Research Report

• Project/Area Number: 25820323
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Kyoto University
• Principal Investigator: YUGE Koretaka 京都大学, 工学(系)研究科(研究院), 助教 (70512862)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Keywords: 第一原理計算 / 統計熱力学 / 界面 / 合金

Outline of Final Research Achievements

We develop theoretical approaches based on first-principles calculation, which leads to accurate and efficient prediction of thermodynamic stability for multicomponent alloys including interface. First, we successfully develop generalized Ising Hamiltonian that can accurately predict internal energy for interfaces, where long-range strain effects due to difference in lattice parameters can be reasonably included: Our proposed Hamiltonian successfully overcome the problem in existing Ising models that cannot treat the long-range strain effects, leading to essential singularity at Gamma-point in Fourier-transformed interactions. We also develop a theoretical approach, which can predict macroscopic physical properties for bulk including interface, using information only about specially selected microscopic states established from the crystal lattice: This will enable efficient and systematic prediction of thermodynamic stability for interfaces based on first-principles calculation.

Free Research Field

統計熱力学