title: Strain in atomistic models of nanocrystalline clusters.
abstract: Strain, as an easy and clearly defined concept in continuum mechanics, has no direct counterpart in atomistic models. Existing methods, relying on the concept of atomic coordination number, do not provide a complete description of volumetric and deviatoric strains across metallic nanocrystalline microstructures. To overcome those limitations a new method is proposed: the Voronoi Cell deformation (VCD) fully accounts for the local geometry and provides a description of the strain field independent of the atomic coordination. As a typical case of study, a large atomic cluster of 200 Al grains (ca 2 million atoms) and overall size of 33 cubic nanometres was considered.
authors: Department of Materials Engineering and Industrial Technologies, University of Trento, via Mesiano 77, I-38123 Trento, Italy.
authors: Alberto
authors: A
authors: Leonardi
authors: Matteo
authors: M
authors: Leoni
authors: Mo
authors: M
authors: Li
authors: Paolo
authors: P
authors: Scardi
mesh_terms: D003198:Computer Simulation; D055119:Elastic Modulus; D008956:Models, Chemical; D008958:Models, Molecular; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D013314:Stress, Mechanical