Role of temperature in the numerical analysis of CaO under high pressure

In this paper we focus on the elastic and thermodynamic properties of the B1 phase of CaO by using the modified TBP model, including the role of temperature. We have successfully obtained the phase transition pressure and volume change at different temperatures. In addition elastic constants and bul...

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Bibliographic Details
Published inCentral European journal of chemistry Vol. 8; no. 1; pp. 126 - 133
Main Authors Bhardwaj, Purvee, Singh, Sadhna
Format Journal Article
LanguageEnglish
Published Heidelberg SP Versita 01.02.2010
Versita
De Gruyter
Subjects
Biochemistry
Biological and Medical Physics
Biophysics
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Crystal structure
Geochemistry
High-pressure
Mechanical properties
Oxides
Phase
Research Article
Mechanical properties
Oxides
Phase
High-pressure
Crystal structure
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Summary:In this paper we focus on the elastic and thermodynamic properties of the B1 phase of CaO by using the modified TBP model, including the role of temperature. We have successfully obtained the phase transition pressure and volume change at different temperatures. In addition elastic constants and bulk modulus of B1 phase of CaO at different temperatures are discussed. Our results are comparable with the previous ones at high temperatures and pressures. The thermodynamical properties of the B1 phase of CaO are also predicted.
ISSN:1895-1066
2391-5420
1644-3624
2391-5420
DOI:10.2478/s11532-009-0117-9