Structural transition of LiBeH3 under high pressure

Autor:	Çağatay YAMÇIÇIER, Selgin AL
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	Malzeme Bilimleri Ortak Disiplinler phase transition ab initio elastic properties stability Materials Science Multidisciplinary General Medicine
Zdroj:	Volume: 6, Issue: 2 129-134 International Journal of Chemistry and Technology
ISSN:	2602-277X
Popis:	LiBeH3 has been considered as a solid-state hydrogen storage material. This study investigated Pnma orthorhombic phase of LiBeH3 under pressure. Ab initio constant pressure molecular dynamic simulation under pressure was adopted. The results depicted a phase transition from Pnma orthorhombic phase to P21/m monoclinic phase at 270 GPa simulation pressure. The stability of each phase was examined using elastic constants. Based on the well-known Born stability criteria, both phases showed mechanical stability. Several moduli have been computed via elastic constants. The B/G ratios, Cauchy pressures and Poisson’s ratios investigation revealed that LiBeH3 is brittle at Pnma phase whereas it is ductile at P21/m phase. The electronic band structures and partial and total density of states of phases were also obtained. A 2.058 eV band gap was seen for Pnma phase, and 3 eV band gap was seen for P21/m phase.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd63152a639e1aa7abb81b0f19d77d1d https://dergipark.org.tr/tr/pub/ijct/issue/73112/1190931 Zobrazit plný text záznamu