Ab Initio Studies of Mechanical, Dynamical, and Thermodynamic Properties of Fe-Pt Alloys
Abstract
:1. Introduction
2. Computational Procedure
3. Results and Discussion
3.1. Mechanical Properties
3.2. Phonon Dispersion Curves
3.3. Phonon Density of States
3.4. Thermodynamic Properties
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Parameter | -Fe3Pt | -Fe3Pt | -FePt | -FePt3 |
---|---|---|---|---|
Lattice Parameters (Å) | ||||
a (Å) | 3.735 (3.72) [10] | 5.276 | 2.725 (2.728) | 3.914 (3.87) [22] |
c (Å) | - | - | 3.784 (3.85) [22] | - |
Bond Length (Å) [4] | ||||
Fe-Pt | 2.641 | 2.638 | 2.700 (2.667) | 2.768 |
Fe-Fe | 2.641 | 2.638 | - | - |
Pt-Pt | - | - | 2.768 | |
Elastic Constants (GPa) [22] | ||||
206.344 (238.8) | 259.280 | 346.778 (304.2) | 301.055 (325.8) | |
209.513 | 292.106 (242.0) | |||
85.957 (90.46) | 68.757 | 113.855 (106.5) | 105.108 (90.4) | |
35.522 | 48.38190 (40.8) | |||
170.625 (184.1) | 90.790 | 73.457 (222.6) | 183.094 (230.1) | |
152.871 | 161.090 (197.3) | |||
17.859 | 84.245 | 136.66 | 58.981 | |
182.531 | 168.908 | 197.102 | 222.415 | |
46.379 | 51.670 | 87.423 | 83.360 | |
151.612 | 134.461 | 138.820 | 166.842 | |
128.274 | 140.667 | 228.488 | 222.306 | |
0.383 | 0.361 | 0.307 | 0.333 | |
1.624 | 1.082 | 0.891 | 0.412 | |
276.697 | 298.023 | 330.790 | 291.904 | |
2.931 | 3.907 | 8.650 | 6.906 | |
0.254 | 0.306 | 0.444 | 0.375 |
Enthalpy | |
Free energy | |
Entropy | |
Heat capacity | |
Debye temperature |
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Lethole, N.L.; Mukumba, P. Ab Initio Studies of Mechanical, Dynamical, and Thermodynamic Properties of Fe-Pt Alloys. Materials 2024, 17, 3879. https://doi.org/10.3390/ma17153879
Lethole NL, Mukumba P. Ab Initio Studies of Mechanical, Dynamical, and Thermodynamic Properties of Fe-Pt Alloys. Materials. 2024; 17(15):3879. https://doi.org/10.3390/ma17153879
Chicago/Turabian StyleLethole, Ndanduleni Lesley, and Patrick Mukumba. 2024. "Ab Initio Studies of Mechanical, Dynamical, and Thermodynamic Properties of Fe-Pt Alloys" Materials 17, no. 15: 3879. https://doi.org/10.3390/ma17153879