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Three-dimensional Ehrlich-Schwoebel Barriers of W

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

Department of Mechanical, Aerospace and Nuclear Engineering,Rensselaer Polytechnic Institute, Troy, NY 12180
Department of Chemical and Biological Engineering, RensselaerPolytechnic Institute, Troy, NY 12180
Correspondence author, email: hanchen@rpi.edu

Computers, Materials & Continua 2006, 3(1), 43-48. https://doi.org/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.

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Cite This Article

Z. . Xu, L. G. . Zhou, J. . Wang, T. S. . Cale and H. . Huang, "Three-dimensional ehrlich-schwoebel barriers of w," Computers, Materials & Continua, vol. 3, no.1, pp. 43–48, 2006.



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