Phonons and Thermal Expansion Behavior of NiSi and NiGe

We have carried out first principles calculations of the vibrational and thermodynamic behavior in NiSi and isostructural compound NiGe. Phonon density of states has also been measured in NiSi using inelastic neutron scattering techniques. We find that the vibrational spectra of the two compounds ar...

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Bibliographic Details

Published in:	Frontiers in Chemistry
Main Authors:	Prabhatasree Goel, Mayanak K. Gupta, Sanjay K. Mishra, Baltej Singh, Ranjan Mittal, Samrath L. Chaplot
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2018-08-01
Subjects:	inelastic neutron phonons ab-initio negative thermal expansion grunesien parameter
Online Access:	https://www.frontiersin.org/article/10.3389/fchem.2018.00331/full