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Structural phase transition and dynamical properties of PbTiO 3 simulated by molecular dynamics

โœ Scribed by Costa, S C; Pizani, P S; Rino, J P; Borges, D S

Book ID
119951734
Publisher
Institute of Physics
Year
2005
Tongue
English
Weight
295 KB
Volume
17
Category
Article
ISSN
0953-8984

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Molecular Dynamics Simulation of Structu
Molecular Dynamics Simulation of Structural Phase Transitions in RbNO3 and CsNO3
โœ Jianjun Liu; Chun-gang Duan; M.M. Ossowski; W.N. Mei; R.W. Smith; J.R. Hardy ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 398 KB

Structural phase transitions in RbNO 3 and CsNO 3 are studied by molecular dynamics. The simulations are based on the parameter-free potentials calculated from the Gordon+Kim modi5ed electron gas formalism, extended to ionic molecular crystals. The microscopic mechanism of the structural phase trans