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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1047Theoretical Calculations on Molar Heat Capacities...

Theoretical Calculations on Molar Heat Capacities of MgRE Intermetallics Using First-Principles Calculations

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Abstract:

Ab initio calculation on B2-Magnesium rare earth (RE), MgRE (RE=Sc, Y and La) intermetallics have been performed at T=0K with respect to their structural, electronic and thermal properties. The structural and electronic properties are derived using self-consistent tight binding linear muffin tin orbital method at ambient and at high pressure. Other properties like density of states, bulk modulus, electronic and lattice heat capacities for MgRE are calculated and discussed.

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Periodical:

Advanced Materials Research (Volume 1047)

Pages:

141-145

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1047.141

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Online since:

October 2014

Authors:

Afroj A. Khan*, Vipul Srivastava, M. Rajagopalan, Sankar P. Sanyal

Keywords:

Electronic Structure, Heat Capacity, Inter-Metallic Compounds, TB-LMTO

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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