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    Three-dimensional Ehrlich-Schwoebel Barriers of W

    Z. Xu1, L. G. Zhou1, Jian Wang1, Timothy S. Cale2, Hanchen Huang1,3

    CMC-Computers, Materials & Continua, Vol.3, No.1, pp. 43-48, 2006, DOI:10.3970/cmc.2007.003.043

    Abstract Recent studies show that three-dimensional Ehrlich-Schwoebel (3D ES), or facet-facet, barriers of face-centered-cubic metals are substantially higher than other surface diffusion barriers. This paper presents the numerical results of 3D ES barriers for body-centered-cubic W, using classical molecular statics calculations and the nudged elastic band method. Results show that an adatom on W{110} has a diffusion barrier of 0.49 eV on the flat surface, 0.66 eV over a monolayer step, and 0.98 eV over a ridge to a neighboring {100} facet, which is one 3D ES barrier. More >

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