Recently, there has been remarkable progress in the development of first-principles crystal-structure searching methods, leading to a large number of successful high-pressure discoveries (e.g., the transparent hP4 phase of sodium, the semiconducting oC40 phase of lithium, the mixed graphene-like phase IV of solid hydrogen, superconductive sulfur hydrides, Gamma-phase of boron, etc). Knowing only the chemical composition, structure-searching methods combined with reliable DFT calculations can explore complicated high-dimensional free-energy surfaces to seek the global energy minimum corresponding to the most stable ground-state structure under pressure: this gives the theory predictive power that can be used to guide experimental studies at high pressure. In this special session, we aim to review and exchange ideas on a range of structure-searching aided discoveries at high pressure, including, but not limited to, earth and planetary materials, superconductive materials, superhard materials, high-energy-density materials, and exotic chemical materials (e.g., materials with unprecedented stoichiometries, materials with unusual chemical bonding, electrides, etc). We also welcome the contribution from the methodological development of crystal structure prediction at targeting the large systems or high temperature phases. Throughout the session, we wish to establish a useful perspective on the outstanding issues that remain to be solved and some directions for future structure prediction researches at high pressure. Yanming Ma, Jilin University (mym@jlu.edu.cn)
Chris Pickard (University of Cambridge) and Aitor Bergara (University of the Basque Country)
Important Dates
AIRAPT26 & ACHPR8 & CHPC19: Aug. 19th (Sat) to 24th (Thu), 2017 (Aug. 19 to 23, 2017: Scientific Program)
