TY - JOUR
T1 - The mechanical, thermodynamic and electronic properties of Al 3Nb with DO 22 structure
T2 - A first-principles study
AU - Nong, Zhisheng
AU - Zhu, Jingchuan
AU - Yang, Xiawei
AU - Cao, Yong
AU - Lai, Zhonghong
AU - Liu, Yong
PY - 2012/9/1
Y1 - 2012/9/1
N2 - The lattice constants, elastic properties, electronic structure and thermodynamic properties of Al 3Nb with DO 22 structure have been investigated by the first-principles calculation. The calculated lattice constants were consistent with the experimental values, and the structural stability was also studied from the energetic point of view. The single-crystal elastic constants (C ij) as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Youngs modulus E, Poissons ratio υ and anisotropy value A) were calculated, and brittleness of Al 3Nb was discussed in detail. Besides, the electronic structure of tetragonal Al 3Nb was studied, which indicates a mixture of metallic bond and covalent bond in Al 3Nb and reveals the underlying mechanism of the stability and elastic properties of Al 3Nb. Finally, the thermodynamic properties of Al 3Nb were calculated and the physical properties such as heat capacity and Debye temperature were predicted within the quasi-harmonic approximation.
AB - The lattice constants, elastic properties, electronic structure and thermodynamic properties of Al 3Nb with DO 22 structure have been investigated by the first-principles calculation. The calculated lattice constants were consistent with the experimental values, and the structural stability was also studied from the energetic point of view. The single-crystal elastic constants (C ij) as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Youngs modulus E, Poissons ratio υ and anisotropy value A) were calculated, and brittleness of Al 3Nb was discussed in detail. Besides, the electronic structure of tetragonal Al 3Nb was studied, which indicates a mixture of metallic bond and covalent bond in Al 3Nb and reveals the underlying mechanism of the stability and elastic properties of Al 3Nb. Finally, the thermodynamic properties of Al 3Nb were calculated and the physical properties such as heat capacity and Debye temperature were predicted within the quasi-harmonic approximation.
KW - Al Nb phase
KW - Elastic properties
KW - Electronic structure
KW - First-principles calculation
KW - Thermodynamics properties
UR - http://www.scopus.com/inward/record.url?scp=84862994127&partnerID=8YFLogxK
U2 - 10.1016/j.physb.2012.05.023
DO - 10.1016/j.physb.2012.05.023
M3 - 文章
AN - SCOPUS:84862994127
SN - 0921-4526
VL - 407
SP - 3555
EP - 3560
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
IS - 17
ER -