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
β¦ LIBER β¦
Phase stability, mechanical properties and electronic structure of hexagonal and trigonal Ti5Al2C3: An ab initio study
β Scribed by Chenliang Li; Zhenqing Wang; Chaoying Wang
- Book ID
- 119262771
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 814 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0966-9795
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## Abstract Molecular geometries of two structural forms of 2β²βdeoxyguanosine (ketoβN9R and ketoβN7R, R = the sugar moiety) considering both the C2β²βendo and C3β²βendo conformations of the sugar ring and those of the complexes of these species with two water molecules each were optimized employing t