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Ab initio study of the phase stability and mechanical properties of 5d transition metal nitrides MN2

✍ Scribed by Jian Zhou; Zhimei Sun; Rajeev Ahuja


Book ID
116603680
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
428 KB
Volume
472
Category
Article
ISSN
0925-8388

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Phase stability, electronic structure an
✍ Jiemin Wang; Jingyang Wang; Yanchun Zhou; Chunfeng Hu πŸ“‚ Article πŸ“… 2008 πŸ› Elsevier Science 🌐 English βš– 794 KB

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