Up to now, all the models proposed to describe the reconstruction of W(100) assume that the atomic displacements were limited to the surface plane. The authors present here a 'quenched molecular dynamics' approach in which they minimise the total energy, in a tight binding framework, with respect to alternate lateral displacements of atoms and interlayer spacings involving the first four layers. One finds that this multilayer relaxation favours the zig-zag reconstruction for W(100) with lateral displacements decreasing rapidly with the distance to the surface. Finally, they check the influence of various parameters, especially that of the d band filling, paying some particular attention to Ta(100).

A 'Quenched Molecular Dynamics' Approach to the Atomic Stability of the (100) Face of BCC Transition Metals. B.Legrand, G.Treglia, M.C.Desjonqueres, D.Spanjaard: Journal of Physics C, 1986, 19[23], 4463-72