Contribution of van der Waals forces to the plasticity of magnesium

Effect of van der Waals corrections on DFT-computed metallic surface properties

“…The optB88-vdW functional scored less well as it seemed to overestimate the dispersion forces in alkali and alkaline earth metals and thus lead to underestimated lattice parameters for these solids. However, Ding et al [21] showed that the same functional gave results particularly close to experimental counterpart for the bulk properties and plasticity of magnesium. Bucko et al [22] have compared the vdW correction method proposed by Tkachenko and Scheffler [23] with and without self-consistent screening (TS-SC) on different solids including rare gas solids (Ne, Ar, Kr, Xe), molecular solids (α N 2 , sulfur dioxide, benzene, naphthalene and cytosine), layered materials and chain-like structures (graphite, hexagonal boron nitride, vanadium pentoxide, MoS 2 and NbSe 2 ), materials with chain-like structures (selenium, tellurium, cellulose I-β), ionic crystals and metals (nickel, zinc, cadmium).…”

Origins and dissociation of pyramidal <c + a> dislocations in magnesium and its alloys

“…The optB88-vdW exchange-correction functional [38][39][40][41] was utilized to account for dispersion interactions in our calculations. In recent work [42], we carried out optB88-vdW calculations to systematically study the slip mechanisms of pure Mg slabs, and demonstrated the promising role of van der Waals forces in the slipping process and the plasticity of Mg.…”

Zigzag Dissociation Mode of 〈c + a〉 Dislocations on the 1011¯ Plane in Magnesium Alloys

“…Using the lattice constant of a � 3.198Å and c � 5.194Å [10] of Mg, we established a 12-layer slab (2 × 2 unit cell) for the 1011 planes (Figure 1(a)). One Mg atom in the sixth layer was substituted by a Y atom to model the Mg-Y alloys.…”