Search for regularity of crystal structure based on atomic environment type

2021 Fiscal Year Final Research Report

• Project/Area Number: 17K06783
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Inorganic materials/Physical properties
• Research Institution: Tohoku University
• Principal Investigator: Chen Ying 東北大学, 工学研究科, 教授 (40372403)
• Project Period (FY): 2017-04-01 – 2022-03-31
• Keywords: Crystal structure / Atomic Environment Type / General classification / Elemental properties / Regularity / Frist-principles

Outline of Final Research Achievements

This study focused on the generalized crystal structure classification so called Atomic Environment Type (AET) which extracts the common feature of the crystal structures group from the group theory based conventional crystal structure types. An integrated approach combing the First-principles electronic structures, phonon of the lattice vibration and the cluster expansion(CEM) has been applied to the inorganic binary compound groups in order to investigate the regularities between the AET and the compositional elements, the correlation between the AET and the conventional crystal structure type. The systematic calculation revealed the physical meaning of the AET classification. Using the calculation results, a kind of theoretic AET prediction map was constructed.

Free Research Field

Computational materials science

Academic Significance and Societal Importance of the Research Achievements

AETに基づくデータ群の分類とそのデータに潜む規則性の理論的な検証は、従来の俯瞰的な物質・材料データベースに対して物理的な基盤を与える意義がある。本研究の成果としての理論計算AET予測マップは、Materials informatics研究や、機械学習、進化的アルゴリズムによる構造予測コートを応用する際に的確な初期値を与えるツールとなされることが期待できる。