Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures

Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures

In thiswork we present the development of a method for the prediciton of finite temperature elastic and thermodynamic properties of cubic, non-magnetic unary and binary metals from first principles calculations. Vibrational, electronic and anharmonic contributions to the free energy are accounted fo...

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Bibliographic Details
Main Author: Williams, Michael Eric
Other Authors: Arroyave, Raymundo
Format: Others
Language:en_US
Published: 2010
Subjects:
First principles
ab-initio
electronic structure calculation
materials simulation
high temperature alloys
Online Access:http://hdl.handle.net/1969.1/ETD-TAMU-2779
http://hdl.handle.net/1969.1/ETD-TAMU-2779

Internet

http://hdl.handle.net/1969.1/ETD-TAMU-2779
http://hdl.handle.net/1969.1/ETD-TAMU-2779

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