ALATDYN: a set of Anharmonic LATtice DYNamics codes to compute thermodynamic and thermal transport properties of crystalline solids
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arXiv
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| Auteurs principaux: | , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866910853296553984 |
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| author | Esfarjani, Keivan Stokes, Harold Sadeghi, Safoura Nayeb Liang, Yuan Timalsina, Bikash Meng, Han Shiomi, Junichiro Liao, Bolin Sun, Ruoshi |
| author_facet | Esfarjani, Keivan Stokes, Harold Sadeghi, Safoura Nayeb Liang, Yuan Timalsina, Bikash Meng, Han Shiomi, Junichiro Liao, Bolin Sun, Ruoshi |
| contents | We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come from density functional theory (DFT) calculations or classical molecular dynamics runs performed in a supercell. First, the model potential parameters, which are anharmonic force constants are extracted from the latter runs. Then, once the anharmonic model is defined, thermal conductivity and equilibrium properties at finite temperatures can be computed using lattice dynamics, Boltzmann transport theories, and a variational principle respectively. In addition, the software calculates the mechanical properties such as elastic tensor, Gruneisen parameters and the thermal expansion coefficient within the quasi-harmonic approximation (QHA). Phonons, elastic constants and thermodynamic properties results applied to the germanium crystal will be illustrated. Using the force constants as a force field, one may also perform molecular dynamics (MD) simulations in order to investigate the combined effects of anharmonicity and defect scattering beyond perturbation theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_02113 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | ALATDYN: a set of Anharmonic LATtice DYNamics codes to compute thermodynamic and thermal transport properties of crystalline solids Esfarjani, Keivan Stokes, Harold Sadeghi, Safoura Nayeb Liang, Yuan Timalsina, Bikash Meng, Han Shiomi, Junichiro Liao, Bolin Sun, Ruoshi Materials Science We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come from density functional theory (DFT) calculations or classical molecular dynamics runs performed in a supercell. First, the model potential parameters, which are anharmonic force constants are extracted from the latter runs. Then, once the anharmonic model is defined, thermal conductivity and equilibrium properties at finite temperatures can be computed using lattice dynamics, Boltzmann transport theories, and a variational principle respectively. In addition, the software calculates the mechanical properties such as elastic tensor, Gruneisen parameters and the thermal expansion coefficient within the quasi-harmonic approximation (QHA). Phonons, elastic constants and thermodynamic properties results applied to the germanium crystal will be illustrated. Using the force constants as a force field, one may also perform molecular dynamics (MD) simulations in order to investigate the combined effects of anharmonicity and defect scattering beyond perturbation theory. |
| title | ALATDYN: a set of Anharmonic LATtice DYNamics codes to compute thermodynamic and thermal transport properties of crystalline solids |
| topic | Materials Science |
| url | https://arxiv.org/abs/2501.02113 |