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Structural, Elastic, Mechanical and Electronic Properties of NbW‐Based Intermetallic Compounds: First‐Principles Calculations
Author(s) -
Zhu ShengHai,
Qin Han,
Liu FuSheng,
Tang Bin,
Liu QiJun
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800570
Subject(s) - intermetallic , materials science , ductility (earth science) , shear modulus , castep , brittleness , density functional theory , bulk modulus , lattice constant , elastic modulus , composite material , crystallography , computational chemistry , chemistry , alloy , creep , physics , diffraction , optics
The structural, elastic and electronic properties of NbW‐based intermetallic compounds have been investigated by first‐principles calculations from CASTEP code based on density functional theory (DFT). The calculated lattice parameters of NbW‐based intermetallic compounds are in good agreement with the experimental values. The calculated elastic constants indicate that NbW, CNb 0.8 W 0.2 , Mo 0.333 Nb 0.333 W 0.333 , Nb 0.33 Ta 0.33 W 0.34 , Nb 0.75 Se 2 W 0.25 , and Nb 2.25 S 6 W 0.75 have mechanically stable structures. The bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are obtained. With the addition of Ta element, the ductility of NbW‐based alloys increases obviously. With the addition of non‐metallic elements, it can be decreased. Among the six compounds, Nb 0.33 Ta 0.33 W 0.34 has the best plasticity and the stiffness of CNb 0.8 W 0.2 is the highest. The results show that NbW, Mo 0.333 Nb 0.333 W 0.333 , Nb 0.33 Ta 0.33 W 0.34 , and Nb 2.25 S 6 W 0.75 are ductile, and CNb 0.8 W 0.2 as well as Nb 0.75 Se 2 W 0.25 are brittle. Furthermore, all NbW‐based intermetallic compounds considered in this work are conductors.