Theoretical modeling of molar volume and thermal expansion

Theoretical modeling of molar volume and thermal expansion

Combination of the Calphad method and theoretical calculations provides new possibilities for the study of materials science. This work is a part of the efforts within the CCT project (Centre of Computational Thermodynamics) to combine these methods to facilitate modeling and to extend the thermodyn...

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Bibliographic Details
Main Author: Lu, Xiao-Gang
Format: Doctoral Thesis
Language:English
Published: KTH, Materialvetenskap 2005
Subjects:
Materials science
first-principles calculations
ab initio
Calphad
Debye-Grüneisen model
thermodynamic properties
elastic modulus
volume
thermal expansivity
pressure
Thermo-Calc
VASP
element
carbide
nitride
Materialvetenskap
Teknisk materialvetenskap
Online Access:http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-252
http://nbn-resolving.de/urn:isbn:91-7178-086-0

Internet

http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-252
http://nbn-resolving.de/urn:isbn:91-7178-086-0

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