The first 3-dimensional molecular-dynamics study of the temperature-dependent reconstruction phase transition of W(001) was presented here. The transition was dominated by an order-disorder behaviour of the in-plane distortion direction (phase) while the distortion magnitude remained finite. The resultant surface structure factor compared favourably with low-energy electron diffraction data.

Reconstruction Phase Transition of the Clean W(001) Surface. C.Z.Wang, M.Parrinello, E.Tosatti, A.Fasolino: Europhysics Letters, 1988, 6[1], 43-8