Alloy surface material design through first-principles

点击翻译按钮获取中文摘要

Based on quantum mechanics calculation without empirical parameters, we successtully aevelop calculation metnoa for preaicting structure ana phase stability in alloy surfaces as well as alloy nanoparticles with high structural degree of freedom. We develop" Grid-increment cluster expansion" enabling accurate estimation of structure and configuration-dependent free energy in nanoparticle, which significantly enhance applicability of firstprinciples-based approach to alloy surface phase stability. We also address how lattice vibration affects segregation for alloy nanoparticles, and propose new concept of joint free energy gain that can universaly describe lattice vibrational effects on solubility in surface alloys with solid solution composed of first neares neighbor pairs in multicomponent systems.