Atomistic simulation of dislocation emission in nanosized grain boundaries

2003 ◽  
Vol 83 (31-34) ◽  
pp. 3569-3575 ◽  
Author(s):  
P. M. Derlet ◽  
H. Van Swygenhoven† ◽  
A. Hasnaoui
Keyword(s):  
Grain Boundaries ◽  
Atomistic Simulation ◽  
Dislocation Emission

Simulating Oxide Interfaces and Heterointerfaces

2002 ◽  
Vol 751 ◽  
Author(s):  
John H. Harding ◽  
Dorothy M. Duffy ◽  
Duncan J. Harris
Keyword(s):  
Grain Boundaries ◽  
Continuum Mechanics ◽  
Atomistic Simulation ◽  
Geometric Constraints ◽  
Length Scales ◽  
Oxide Interfaces ◽  
Local Ordering ◽  
Dielectric Interfaces ◽  
Long Time ◽  
Large Length

ABSTRACTInterfaces can be considered at a variety of length scales. All interfaces except grain boundaries are dielectric interfaces. In many cases, the geometric constraints of matching two lattices must be considered, together with the misfit strains that are often present. Continuum mechanics is useful for tackling such problems. In many cases, however, the local ordering of ions must also be considered. Atomistic simulation is therefore necessary, together with the problems associated with large length scales and long time scales. We discuss a number of examples to illustrate the issues involved and the compromises between different approaches that must be made.

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