ACADSTAFF UGM
| Title | : | Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm |
| Author | : |
Dr. Aulia Sukma Hutama, S.Si., M.Si. (1) |
| Date | : | 2017 |
| Keyword | : | DFTB DFTB |
| Abstract | : | We report the preliminary results of the development of density-functional tight-binding (DFTB) repulsive potentials for the Zr – O element pair. The repulsive potentials were created using a computer code based on the particle swarm optimization. The potentials were tested on a set of systems for high temperature phases of bulk ZrO2, namely cubic and tetragonal. The potential sets were primarily developed for simulation of zirconia phase transitions at elevated temperatures. |
| Group of Knowledge | : | |
| Level | : | Internasional |
| Status | : |
Published
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| No | Title | Action |
|---|---|---|
| 1 |
1_5012294.pdf
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