First-Principles and PSO-Driven Exploration of Ca-Pt Intermetallics: Stable Phases and Pressure-Driven Transitions

In this study, first-principles calculations in conjunction with the particle swarm optimization (PSO) algorithm structure search method were employed to investigate the stable phases of Ca-Pt intermetallic compounds under various pressure conditions. The previously reported CaPt₅ phase a...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй

Үндсэн зохиолчид:	Yifei Wang, Dengjie Yan
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	MDPI AG 2025-03-01
Цуврал:	Crystals
Нөхцлүүд:	crystal structure prediction phase transition intermetallic compounds first-principles calculations
Онлайн хандалт:	https://www.mdpi.com/2073-4352/15/3/263
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!