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Electronic topological transition in Nb3Al under compression: An ab initio study

✍ Scribed by Rajagopalan, M.


Book ID
118263622
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
883 KB
Volume
413
Category
Article
ISSN
0921-4526

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In this paper we calculated the phase stability, electronic structure and mechanical properties of Nb 4 AlC 3 by means of a first-principles pseudopotential total energy method. Based on thermodynamical calculations of the two possible crystal structures of Nb 4 AlC 3 , atype Nb 4 AlC 3 is confirmed