期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 509, 期 24, 页码 6899-6907出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2011.03.177
关键词
First-principles; Mg-RE alloys; Thermodynamic property; Electronic structure
资金
- National Natural Science Foundation of China [50831007]
- Natural Science Foundation of Guangxi [0832007]
- Scientific Research Foundation of Guangxi University [XBZ100022]
- State Key Laboratory of Powder Metallurgy of Central South University
The comprehensive investigation to cohesive properties of 344 intermetallic compounds in 17 Mg-RE (RE = Sc, Y, and Lanthanide elements) binary system has been carried out systematically in the framework of density-functional theory (DFT) type first-principles with the generalized gradient approximation (GGA). The calculated properties at present work; including total energy, enthalpy of formation, equilibrium volume, bulk modulus, and electronic structure, was consistent with the experimental data. It was convinced that both DO3-Mg3RE and B2-MgRE were stable compounds in Mg-RE systems except Mg3Eu, Mg3Yb and Mg3Lu in Mg3RE series and MgYb for B2-MgRE branch extracting from calculated results. (C) 2011 Elsevier B.V. All rights reserved.
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