An Adaptive Finite Element Approach to Atomic-Scale Mechanics – The Quasicontinuum Method

Дата и время публикации : 1997-10-02T15:13:35Z

Авторы публикации и институты :
V. B. Shenoy (Brown University)
R. Miller (Brown University)
E. B. Tadmor (Harvard University)
D. Rodney (Brown University)
R. Phillips (Brown University)
M. Ortiz (Caltech)

Ссылка на журнал-издание: Ссылка на журнал-издание не найдена
Коментарии к cтатье: LaTex, 42 pages including 15 figures
Первичная категория: cond-mat.mtrl-sci

Все категории : cond-mat.mtrl-sci

Краткий обзор статьи: Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and continuum models through the device of the finite element method which permits a reduction of the full set of atomistic degrees of freedom. The present paper gives a full description of the quasicontinuum method, with special reference to the ways in which the method may be used to model crystals with more than a single grain. The formulation is validated in terms of a series of calculations on grain boundary structure and energetics. The method is then illustrated in terms of the motion of a stepped twin boundary where a critical stress for the boundary motion is calculated and nanoindentation into a solid containing a subsurface grain boundary to study the interaction of dislocations with grain boundaries.

Category: Physics