| Автор | F M Marquez |
| Автор | C Cienfuegos |
| Автор | B K Pongsai |
| Автор | M Yu Lavrentiev |
| Автор | N L Allan |
| Автор | J A Purton |
| Автор | G D Barrera |
| Дата выпуска | 2003-03-01 |
| dc.description | We show how Monte Carlo simulations with the explicit interchange of atoms and the use of the semigrand-canonical ensemble, can be used to calculate phase diagrams for alloys. We illustrate our approach with the system Pd/Rh using the embedded atom method with potential parameters derived from ab initio density functional calculations. Our techniques take full account of local structural distortion, clustering and thermal effects. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Semigrand-canonical ensemble simulations of the phase diagrams of alloys |
| Тип | paper |
| DOI | 10.1088/0965-0393/11/2/301 |
| Electronic ISSN | 1361-651X |
| Print ISSN | 0965-0393 |
| Журнал | Modelling and Simulation in Materials Science and Engineering |
| Том | 11 |
| Первая страница | 115 |
| Последняя страница | 126 |
| Выпуск | 2 |
