The surface energy and stress of metals

Abstract

We investigated surface properties of metals by performing firstprinciples calculations. A systematic database was established for the surface relaxation, surface energy (), and surface stress () for metallic elements in the periodic table. The surfaces were modeled by multilayered slab structures along the direction of lowindex surfaces. The surface energy of simple metals decreases as the atomic number increases in a given group, while the surface stress has its minimum in the middle. The transition metal series show parabolic trends for both and with a dip in the middle. The dip occurs at half band filling due to a longrange Friedel oscillation of the surface charge density, which induces a strong stability to the Peirelslike transition. In addition, due to magnetic effects, the dips in the 3d metal series are shallower and deeper for and , respectively, than those of the 4d and 5d metals. The surface stress of the transition metals is typically positive, only Cr and Mn have a negative for the (100) surface facet, indicating that they are under compression. The light actinides have an increasing trend according to the atomic number. The present work provides a useful and consistent database for the theoretical modelling of surface phenomena.

Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

“…The δd 1–2 values are negative, indicating that the surface atomic layers are contracted, while the δd 3–4 values excluding the five-slab model are positive, showing that the surface atomic layers are expanded. In addition to the surface energy of the seven-slab model agreeing with the experimental result, we observe that the surface energy of the other slab model tends to stabilise at 0.150 eV/Å 2 as the thickness of the slab increases in general; this is consistent with the calculated values [37]. Therefore, the seven-slab model can be utilised for further study.…”

Numerical Method for Calculating Nanocrystals’ Edge Energies from Experimentally Observed Shape Evolution

“…The calculation results of the equilibrium bulk lattice constant, surface energies, and edge energies are listed in Table . The calculated surface energies γ(100) and γ(111) are comparable to the reported values collected in ref .…”

К Вопросу О Влиянии Вакансий На Характеристики Металла. Работа Выхода И Поверхностная Энергия

“…Полагая, что r 1 c c v ≪ r 0 c , зависимость r c (c v ) не учитывалась. Несмотря на это, знаки производных в таблице отражают как эффект теплового расширения, так и упругой механической деформации металла [17][18][19][20][21], приводящих к понижению в среднем плотности атомов [W и σ уменьшаются с увеличением r s (или уменьшением n 0 )].…”