Ab Initio Molecular Dynamics Insight to Structural Phase Transition and Thermal Decomposition of InN.
| Autor: | Piechota J; Institute of High Pressure Physics, Polish Academy of Sciences, 29/37, Sokolowska Street, 01-142 Warsaw, Poland., Krukowski S; Institute of High Pressure Physics, Polish Academy of Sciences, 29/37, Sokolowska Street, 01-142 Warsaw, Poland., Sadovyi B; Institute of High Pressure Physics, Polish Academy of Sciences, 29/37, Sokolowska Street, 01-142 Warsaw, Poland., Sadovyi P; Institute of High Pressure Physics, Polish Academy of Sciences, 29/37, Sokolowska Street, 01-142 Warsaw, Poland., Porowski S; Institute of High Pressure Physics, Polish Academy of Sciences, 29/37, Sokolowska Street, 01-142 Warsaw, Poland., Grzegory I; Institute of High Pressure Physics, Polish Academy of Sciences, 29/37, Sokolowska Street, 01-142 Warsaw, Poland. |
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| Jazyk: | angličtina |
| Zdroj: | International journal of molecular sciences [Int J Mol Sci] 2024 Jul 29; Vol. 25 (15). Date of Electronic Publication: 2024 Jul 29. |
| DOI: | 10.3390/ijms25158281 |
| Abstrakt: | Extensive ab initio density functional theory molecular dynamics calculations were used to evaluate stability conditions for relevant phases of InN. In particular, the p-T conditions of the thermal decomposition of InN and pressure-induced wurtzite-rocksalt solid-solid phase transition were established. The comparison of the simulation results with the available experimental data allowed for a critical evaluation of the capabilities and limitations of the proposed simulation method. It is shown that ab initio molecular dynamics can be used as an efficient tool for simulations of phase transformations of InN, including solid-solid structural transition and thermal decomposition with formation of N |
| Databáze: | MEDLINE |
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