Uniaxial-deformation behavior of ice Ih as described by the TIP4P/Ice and mW water models

• Autores: Santos Flórez, Pedro Antonio; Ruestes, Carlos Javier; de Koning, Maurice
• Año de publicación: 2018
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: ice; uniaxial deformation; molecular dynamics; dislocations
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

Using molecular dynamics simulations, we assess the uniaxial deformation response of ice Ih as described by two popular water models, namely, the all-atom TIP4P/Ice potential and the coarse-grained mW model. In particular, we investigate the response to both tensile and compressive uniaxial deformations along the [0001] and [01̄10] crystallographic directions for a series of different temperatures. We classify the respective failure mechanisms and assess their sensitivity to strain rate and cell size. While the TIP4P/Ice model fails by either brittle cleavage under tension at low temperatures or large-scale amorphization/melting, the mW potential behaves in a much more ductile manner, displaying numerous cases in which stress relief involves the nucleation and subsequent activity of lattice dislocations. Indeed, the fact that mW behaves in such a malleable manner even at strain rates that are substantially higher than those applied in typical experiments indicates that the mW description of ice Ih is excessively ductile. One possible contribution to this enhanced malleability is the absence of explicit protons in the mW model, disregarding the fundamental asymmetry of the hydrogen bond that plays an important role in the nucleation and motion of lattice dislocations in ice Ih.
Fil: Santos Flórez, Pedro Antonio. Universidade Estadual de Campinas; Brasil
Fil: Ruestes, Carlos Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; Argentina. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina
Fil: de Koning, Maurice. Universidade Estadual de Campinas; Brasil