Loading…
Theoretical predictions of thermodynamic and mechanical properties of TMAl (TM = Ni, Fe, Ti)
In this work, the thermodynamic properties of TMAl (TM = Ni, Fe, Ti) compounds were studied at a temperature of 0–1000 K and a pressure of 0–40 GPa through first principles based on density functional theory. The thermal expansion coefficient α and Debye temperature ( θ D ) is sensitive to temperatu...
Saved in:
Published in: | Applied physics. A, Materials science & processing Materials science & processing, 2020-12, Vol.126 (12), Article 930 |
---|---|
Main Authors: | , , , , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Summary: | In this work, the thermodynamic properties of TMAl (TM = Ni, Fe, Ti) compounds were studied at a temperature of 0–1000 K and a pressure of 0–40 GPa through first principles based on density functional theory. The thermal expansion coefficient α and Debye temperature (
θ
D
) is sensitive to temperature and pressure. The single crystal elastic constants and polycrystalline elastic properties were calculated by the stress–strain method and Voigt–Reuss–Hill approximation. By analyzing the elastic anisotropy index (
A
U
,
A
comp
,
A
shear
, and
A
1
,
A
2
,
A
3
) and the surface structure and projection of Young’s modulus, the anisotropy of TMAl compounds was discussed. In addition, the sound velocities, anisotropy of the sound velocities and the electronic structures were also discussed. |
---|---|
ISSN: | 0947-8396 1432-0630 |
DOI: | 10.1007/s00339-020-04110-3 |