| Автор | P M Marcus |
| Автор | Xianghong Qian |
| Автор | Wolfgang Hübner |
| Дата выпуска | 2000-07-03 |
| dc.description | The surface stress, which characterizes the state of stress at the surface of a macroscopic crystal, is calculated from first principles by two methods for Mo(001) to be 3.1 mRyd bohr<sup>-2</sup> = 2.4 J m<sup>-2</sup>. Both methods use the energy of a fully relaxed seven-layer slab as a function of the in-plane lattice parameter a. One method uses the slope and the other the curvature at particular values of a. Fully relaxed energies give surface stress values 40% smaller than partially relaxed energies which have relaxed just a single common layer spacing. The slab is divided into bulk and surface regions with different parameters. Estimates are made of the surface region parameters including its equilibrium in-plane lattice constant, its epitaxial elastic constant, its Poisson ratio for in-plane strains and its thickness. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Surface stress and relaxation in metals |
| Тип | paper |
| DOI | 10.1088/0953-8984/12/26/302 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 12 |
| Первая страница | 5541 |
| Последняя страница | 5550 |
| Выпуск | 26 |
