Calculation of the anisotropic coefficients of thermal expansion: A first-principles approach
| Autor: | Ole Martin Løvvik, Nicholas A. Pike |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Heat capacity
Materials science General Computer Science General Physics and Astronomy Thermodynamics 02 engineering and technology 010402 general chemistry 01 natural sciences Thermal expansion Thermal General Materials Science Anisotropy Bulk modulus Anharmonicity Isotropy General Chemistry Atmospheric temperature range 021001 nanoscience & nanotechnology 0104 chemical sciences Computational Mathematics Mechanics of Materials Density functional theory 0210 nano-technology Material properties |
| Zdroj: | Computational materials science |
| ISSN: | 0927-0256 |
| Popis: | Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most current methods are limited to isotropic systems within the quasiharmonic approximation, our method uses first-principles calculations and includes anharmonic effects to determine the temperature-dependent properties of materials. These include the lattice parameters, anisotropic coefficients of thermal expansion, isotherm bulk modulus, and specific heat at constant pressure. Our method has been tested on two compounds (Cu and AlN) and predicts thermal properties which compare favorably to experimental measurement over a wide temperature range. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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