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Structural Phase Stability of ThSb Under Pressure

Published online by Cambridge University Press:  22 February 2011

B. Palanivel ,
G. Kalpana  and
M. Rajagopalan
B. Palanivel
Affiliation:
SRM Engineering College, Department of Physics, Kattankulathur - 603 203, Tamil Nadu, India.
G. Kalpana
Affiliation:
Anna University, Department of Physics, Madras-600 025, India.
M. Rajagopalan
Affiliation:
Anna University, Department of Physics, Madras-600 025, India.
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Abstract

The electronic structure and high pressure structural phase transition in thorium antimonide have been investigated using the tight binding LMTO method. We have calculated the total energies by reducing the cell volume for NaCl as well as CsCl structures using TBLMTO method. The total energy calculations reveal that ThSb undergoes a structural transition from NaCl to CsCl structure at 78 kbar. The calculated value of equilibrium cell volume and the cell volume at which phase transition occurs are found to have a good agreement with the experimental results.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 364: Symposium L – High-Temperature Ordered Intermetallic Alloys–VI , 1994 , 1095
Copyright
Copyright © Materials Research Society 1995

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