Premium
Temperature‐dependent elastic and thermodynamic properties of Fe 3 Ga (DO 3 , L1 2 , and DO 19 ) alloys from first‐principles calculations
Author(s) -
Yan Xianghong,
Lin Yaning,
Li Linling,
Sun Fuhua
Publication year - 2016
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.201600314
Subject(s) - materials science , elastic modulus , thermodynamics , thermal expansion , atmospheric temperature range , adiabatic process , magnetostriction , heat capacity , phonon , material properties , crystallite , condensed matter physics , metallurgy , physics , quantum mechanics , magnetic field , composite material
For the first time, the influence of temperature on the elastic and thermodynamic properties of magnetostrictive material iron–gallium with cubic DO 3 , L1 2 , and hexagonal DO 19 structure was investigated by using the first‐principles calculations combined with the quasi‐harmonic approximation approach. Equilibrium volume as a function of temperature from phonon calculations were calculated to obtain temperature‐dependent elastic and thermodynamic properties. The obtained lattice parameters and thermal expansion coefficient are in good accordance with available experimental data. In terms of calculated elastic properties, the adiabatic elastic constants and polycrystalline elastic modulus decrease with the increasing temperature. In addition, the three types Fe 3 Ga are mechanically stable at room temperature and maintain ductility nature with increasing temperature. However, it should be noted that the DO 3 type Fe 3 Ga is more sensitive to temperature, while the elastic properties of L1 2 and DO 19 type Fe3Ga exhibit a very gentle changing trend with increasing temperature. This indicates that L1 2 and DO 19 type Fe 3 Ga can keep their mechanical properties through wide temperature range and have good temperature stability. In contrast, for Fe 3 Ga in DO 3 structure, the elastic properties are not as stable as the L1 2 and DO 19 structures when temperature is higher than 475 K.