特集－第一原理計算による高圧分子固体の探究－
臭化水素と硫化水素における圧力誘起構造相転移と固相反応
2003 年 13 巻 3 号 p. 224-231
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2003 年 13 巻 3 号 p. 224-231
Applying pressure to hydrogen-bonded crystal hydrogen bromide and hydrogen sulfide significantly alters the bonding nature and induces various kinds of phenomena: order-disorder transition, hydrogen-bond symmetrization, and molecular dissociation accompanied by the solid-state reactions. This article reviews the relationship between pressure-induced structural phase transitions and solid-state reactions, revealed from the cooperative works between high pressure experiments and the ab initio molecular dynamics simulations.
