TY - JOUR
T1 - Structural and electronic properties of Nb-Cr-Si based alloys
T2 - First-principles calculations
AU - Zhu, Sheng Hai
AU - Qin, Han
AU - Zeng, Wei
AU - Liu, Fu Sheng
AU - Tang, Bin
AU - Liu, Qi Jun
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/9/1
Y1 - 2019/9/1
N2 - The structural, elastic and electronic properties of Nb-Cr-Si based alloys have been investigated by employing first-principles calculations from CASTEP program based on density functional theory (DFT). The calculated lattice parameters of Nb-Cr-Si based alloys are in good agreement with the experimental values. The elastic constants of NbCrSi are calculated. The bulk modulus, shear modulus, Young's modulus and Poisson's ratio of NbCrSi are obtained, which show that NbCrSi lies on the borderline of ductile to brittle transitions. Furthermore, all Nb-Cr-Si based alloys considered in this work are conductive phases.
AB - The structural, elastic and electronic properties of Nb-Cr-Si based alloys have been investigated by employing first-principles calculations from CASTEP program based on density functional theory (DFT). The calculated lattice parameters of Nb-Cr-Si based alloys are in good agreement with the experimental values. The elastic constants of NbCrSi are calculated. The bulk modulus, shear modulus, Young's modulus and Poisson's ratio of NbCrSi are obtained, which show that NbCrSi lies on the borderline of ductile to brittle transitions. Furthermore, all Nb-Cr-Si based alloys considered in this work are conductive phases.
KW - Elastic properties
KW - Electronic structure
KW - First-principles calculations
KW - Structural stability
UR - http://www.scopus.com/inward/record.url?scp=85066427059&partnerID=8YFLogxK
U2 - 10.1016/j.physb.2019.05.023
DO - 10.1016/j.physb.2019.05.023
M3 - 文章
AN - SCOPUS:85066427059
SN - 0921-4526
VL - 568
SP - 1
EP - 5
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
ER -