A study of methods of first-principles calculations of transference numbers at high temperature

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K18218
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Inorganic materials/Physical properties
• Research Institution: Japan Fine Ceramics Center
• Principal Investigator: Ogawa Takafumi 一般財団法人ファインセラミックスセンター, その他部局等, 上級研究員補 (90515561)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 格子欠陥 / 第一原理計算

Outline of Final Research Achievements

In order to develop a method for evaluating ionic transference number in inorganic crystalline materials based on first-principles calculations, calculation methods of concentrations of point defects in a crystal have been investigated and applied to various systems such as N-doped TiO2, Y2Ti2O7 pyrochlore, and Y-doped BaZrO3. From these studies, we have successfully formulated the generic calculation scheme and developed a program code which output the concentrations of point defects from input data of defect formation energies, information on the perfect crystal, and thermal equilibrium conditions. The code allows us to analyze defect properties in various materials efficiently and effectively and, in future, to create a database of defect properties of various materials by combining semiautomatic calculations of formation energies of possible point defects in a material.

Free Research Field

計算材料学