Atomistic Simulation of Nanoindentation of Ice I_h

Abstract

Using molecular dynamics simulations, we study the nanoindentation response of the ice I h basal surface using two popular water models, namely, the all-atom TIP4P/Ice potential and the coarse-grained mW model. In particular, we consider two markedly different temperatures at which a quasi-liquid layer (QLL) is or is not present. We discuss loading curves, hardness estimates, deformation mechanisms, and residual imprints, considering the effect of the QLL, indenter size, and penetration rate. At very low temperatures, in the absence of a QLL, both potentials produce similar loading curves and deformation mechanisms. Close to the melting temperature, however, important differences were found, including deviations in the QLL thickness and fraction as well as the presence of a competition between pressure-induced melting and recrystallization events. Nevertheless, both potentials exhibit similar deformation mechanisms and steady-state hardness estimates that are consistent with experimental data. In addition to contributing to the discussion regarding the interpretation of experimental AFM loading curves, the present results provide valuable information concerning the simulation of contact problems involving ice and the behavior of these two popular water models under such circumstances.

Effect of Sodium Chloride on Internal Quasi-Liquid Layers in Ice Ih

“…IDS is a modification of the common-neighbor-analysis approach that includes up to second neighbors, allowing one to distinguish between cubic and hexagonal diamond structures, as well as identify their first and second neighbors. It has been shown to be useful in the analysis of ice-based systems, where it correctly recognizes crystallinity even in symmetry-breaking situations at a free surface . The oxygens shown in cyan are classified as being part of a crystalline environment, either in a fully hexagonal-diamond (HD) surrounding or as a HD first or second neighbor.…”

“…It has been shown to be useful in the analysis of ice-based systems, where it correctly recognizes crystallinity even in symmetry-breaking situations at a free surface. 58 The oxygens shown in cyan are classified as being part of a crystalline environment, either in a fully hexagonal-diamond (HD) surrounding or as a HD first or second neighbor. The oxygens painted in blue, on the other hand, are assigned as belonging to noncrystalline, disordered surroundings.…”

Наноиндентирование И Механические Свойства Материалов В Субмикро- И Наношкале. Недавние Результаты И Достижения (О Б З О Р)

“…Математическому моделированию процессов наноиндентирования и скрайбирования в широком диапазоне нагрузок, размеров, скоростей и температур посвящено значительное число работ, результаты которых обобщены в обзорах [44,45] и изложены в недавних оригинальных статьях [46][47][48], но их детальное обсуждение лежит за пределами тематики настоящего обзора.…”

Grain-Boundary Sliding in Ice Ih: Tribology and Rheology at the Nanoscale

“…To describe the interactions between the water molecules, we employ the rigid-molecule TIP4P/Ice model, which is among the best explicit-proton models for water. , It has a melting temperature of T m = 271 K that is close to the experimental value and it has reproduced the presence of a QLL on free surfaces of ice. , The motivation for using an explicit-proton water model instead of the computationally cheaper coarse-grained descriptions in which hydrogen bonding is handled implicitly ,, is that the latter type has been shown to exhibit an excessively ductile kinetics for mechanical deformation processes for ice I h . , …”

“…49,50 The motivation for using an explicit-proton water model instead of the computationally cheaper coarse-grained descriptions in which hydrogen bonding is handled implicitly 39,51,52 is that the latter type has been shown to exhibit an excessively ductile kinetics for mechanical deformation processes for ice I h . 50,53 Equilibration. Prior to the sliding simulations, the GB cells are first equilibrated.…”