Development of crystal structure prediction algorithm and its application to search for room-temperature superconducting phase in compressed solid hydrogen

2014 Fiscal Year Final Research Report

• Project/Area Number: 25800218
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: Osaka University
• Principal Investigator: ISHIKAWA Takahiro 大阪大学, 基礎工学研究科, 助教 (40423082)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Keywords: 遺伝的アルゴリズム / ポテンシャルエネルギー面トレッキング / 結晶構造探索 / 固体水素 / 超伝導

Outline of Final Research Achievements

This project consists of two subjects: (i) development of crystal structure prediction algorithm and (ii) search for room-temperature superconducting phase in solid hydrogen. On the former, I devised a new algorithm, potential energy surface trekking, combined it with first-principles calculations, and applied it to carbon at terapascal pressures. On the latter, I predicted an orthorhombic structure with a metallic state in solid hydrogen using first-principles genetic algorithm technique, and theoretically obtained the superconducting transition temperature of up to 350 K in the new structure. These results show that the goal of this project is accomplished with success, and are expected to have an impact on the field of high-pressure materials science.

Free Research Field

高圧物性理論