First-principles molecular dynamics study on simple cubic calcium: comparison with simple cubic phosphorus

Autor:	Naoshi Suzuki, Hitose Nagara, Katsuya Shimizu, Takahiro Ishikawa
Rok vydání:	2012
Předmět:	Molecular dynamics Chemistry Phosphorus Inorganic chemistry Thermodynamics chemistry.chemical_element Cubic crystal system Calcium Condensed Matter Physics
Zdroj:	High Pressure Research. 32:11-17
ISSN:	1477-2299 0895-7959
Popis:	In this paper, the dynamical behavior of simple cubic (sc) calcium is investigated by first-principles molecular dynamics (MD) simulation at 40 GPa and 300 K and is compared with that of sc phosphorus. As a result, we found that calcium shows larger structural fluctuation through the MD simulation than phosphorus but the dynamical structures of calcium and phosphorus both become the sc structure. On the other hand, performing a structural optimization in the course of the MD simulation, we obtained that phosphorus and calcium take the sc structure and a distorted sc structure, respectively, and the static structures of calcium and phosphorus are inconsistent with each other. These results indicate that sc calcium is stabilized by thermal effects, which is quite different from the stabilization process of sc phosphorus.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2161c33aceb313207a333233ff9025ed https://doi.org/10.1080/08957959.2011.649279 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
Nepřihlášeným uživatelům se plný text nezobrazuje	K zobrazení výsledku je třeba se přihlásit.