%0 Journal Article %1 Marcus2000 %A Marcus, P M %A Qian, Xianghong %A Hübner, Wolfgang %D 2000 %J Journal of Physics: Condensed Matter %K DFT surface_stress %N 26 %P 5541 %T Surface stress and relaxation in metals %U http://stacks.iop.org/0953-8984/12/i=26/a=302 %V 12 %X 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 -2 = 2.4 J m -2 . 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.

@article{Marcus2000, abstract = {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 -2 = 2.4 J m -2 . 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.}, added-at = {2012-03-23T14:41:16.000+0100}, author = {Marcus, P M and Qian, Xianghong and H\"ubner, Wolfgang}, biburl = {https://www.bibsonomy.org/bibtex/2fc3f2ab89a15da34d8ebae0f7e608248/pmd}, description = {Surface stress and relaxation in metals}, interhash = {79c70db0cbeba6150482cdeb20e1c357}, intrahash = {fc3f2ab89a15da34d8ebae0f7e608248}, journal = {Journal of Physics: Condensed Matter}, keywords = {DFT surface_stress}, number = 26, pages = 5541, timestamp = {2012-03-23T14:41:16.000+0100}, title = {Surface stress and relaxation in metals}, url = {http://stacks.iop.org/0953-8984/12/i=26/a=302}, volume = 12, year = 2000 }