Determination of the thermal stability and isothermal bulk modulus of the ZrO2 polymorphs at room temperature by molecular dynamics with a semi-empirical quantum-chemical model

Ceramics International

Volumn 33, Issue 5, 2007, Pages 705-709

  Ortiz, A L ^a   Sanchez Gonzalez J ^a   Gonzalez Mendez L M ^a   Cumbrera, F L ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

Bulk modulus; D. ZrO2; Molecular dynamics; Semi empirical methods; Thermal stability

Indexed keywords

ELASTIC MODULI; MOLECULAR DYNAMICS; PHASE TRANSITIONS; POLYMORPHISM; QUANTUM THEORY; THERMODYNAMIC STABILITY;

AB INITIO MOLECULAR DYNAMICS; EQUILIBRIUM LATTICE VOLUME; MONOCLINIC PHASE TRANSFORMATIONS; SEMI EMPIRICAL METHODS;

ZIRCONIA;

EID: 33947383698     PISSN: 02728842     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ceramint.2005.12.006     Document Type: Article

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