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Volumn 59, Issue 4, 2011, Pages 1409-1423
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A molecular dynamics study of structural and dynamical correlations of CaTiO3
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Author keywords
CaTiO3; Mechanical properties; Molecular dynamics calculations; Phase transition; Recrystallization
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Indexed keywords
ATOMIC SIZES;
BOND-ANGLE DISTRIBUTION;
BULK MODULUS;
CATIO3;
CHARGE-INDUCED DIPOLES;
CONSTANT VOLUMES;
CRYSTALLINE FORM;
DIPOLE-DIPOLE;
DYNAMICAL CORRELATIONS;
ELECTRONIC-POLARIZABILITY;
EXPERIMENTAL DATA;
EXTERNAL PRESSURES;
HIGH PRESSURE;
INTERATOMIC POTENTIAL;
LATTICE PARAMETERS;
MOLECULAR DYNAMICS CALCULATIONS;
MOLECULAR DYNAMICS SIMULATIONS;
PAIR DISTRIBUTION FUNCTIONS;
PARTIAL PAIR DISTRIBUTION FUNCTIONS;
POLYCRYSTALLINE;
RECRYSTALLIZATIONS;
STERIC REPULSIONS;
STRUCTURAL CHANGE;
STRUCTURAL SYMMETRY;
STRUCTURAL TRANSFORMATION;
TEMPERATURE CHANGES;
THERMAL EXPANSION COEFFICIENTS;
TIO;
VAN DER WAALS;
VIBRATIONAL DENSITY;
CHARGE TRANSFER;
DISTRIBUTION FUNCTIONS;
GRAIN BOUNDARIES;
ION EXCHANGE;
LATTICE CONSTANTS;
MECHANICAL PROPERTIES;
MOLECULAR DYNAMICS;
PEROVSKITE;
PHASE TRANSITIONS;
RECRYSTALLIZATION (METALLURGY);
THERMAL EXPANSION;
VAN DER WAALS FORCES;
DYNAMICS;
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EID: 78651402333
PISSN: 13596454
EISSN: None
Source Type: Journal
DOI: 10.1016/j.actamat.2010.11.003 Document Type: Article |
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Times cited : (25)
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References (42)
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