Development of computational method for the ground state prediction

2015 Fiscal Year Final Research Report

• Project/Area Number: 25820324
• 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: Kyushu Institute of Technology
• Principal Investigator: Satoshi Iikubo 九州工業大学, 大学院生命体工学研究科, 准教授 (40414594)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 第一原理計算 / 材料設計シミュレーション

Outline of Final Research Achievements

The past few decades have seen an ongoing search to find new materials, for example solid state electrolytes for the development of the high performance lithium-ion batteries. In this field of research, information about phase stability of the related compounds will help us as a guide to discover materials. In order to identify ambient-condition stable ground-state structures of the system, the evolutionary algorithm, in coupling with the first-principles calculations within the framework of density functional theory have been employed for the determinations of the total energies, optimized lattice structures and their corresponding electronic structures.

Free Research Field

材料工学