Effects of Alloying Element on Hydrogen Adsorption and Diffusion on α-Fe(110) Surfaces: First Principles Study

Based on first principles density functional theory (DFT) methods, this study employed the Cambridge Serial Total Energy Package (CASTEP) module within Materials Studio (MS) software under the generalized gradient approximation to investigate the adsorption, diffusion behavior, and electronic proper...

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Autori principali:	Luying Zhang, Qingzhe Zhang, Peng Jiang, Ying Liu, Chen Zhao, Yuhang Dong
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	MDPI AG 2024-04-01
Serie:	Metals
Soggetti:	alloying element α-Fe(110) surface first principles hydrogen adsorption hydrogen diffusion
Accesso online:	https://www.mdpi.com/2075-4701/14/5/487
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