Behavior of the elastic and mechanical properties of Ba2BiTaO6 compound under pressure changes

In this work we have employed atomistic simulation to model some mechanical and elastic properties of the Ba2BiTaO6 compound under pressure changes. For this, we have assumed an interionic pairwise potential data that fit well the compound structure at room pressure and temperature. The potential is...

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Veröffentlicht in:	Computational materials science 2007-09, Vol.40 (3), p.417-420
Hauptverfasser:	CARVALHO, E. F. V, DINIZ, E. M, PASCHOAL, C. W. A
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: structure, mechanical and thermal properties Elasticity, elastic constants Exact sciences and technology Mechanical and acoustical properties of condensed matter Mechanical properties of solids Physics
Online-Zugang:	Volltext
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Zusammenfassung:	In this work we have employed atomistic simulation to model some mechanical and elastic properties of the Ba2BiTaO6 compound under pressure changes. For this, we have assumed an interionic pairwise potential data that fit well the compound structure at room pressure and temperature. The potential is very sensitive to the structural phase transition induced by the hydrostatic pressure that this compound undergoes at around 4GPa.
ISSN:	0927-0256 1879-0801
DOI:	10.1016/j.commatsci.2007.01.020