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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Atomistic Simulation of Nanoindentation of Ice I-h

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Santos-Florez, Pedro Antonio [1] ; Ruestes, Carlos J. [2] ; de Koning, Maurice [1, 3]
Total Authors: 3
[1] Univ Estadual Campinas, UNICAMP, Inst Fis Gleb Wataghin, Campinas 13083859, SP - Brazil
[2] Univ Nacl Cuyo, Fac Ciencias Exactas & Nat, CONICET, Inst Interdisciplinario Ciencias Basicas, Mendoza 5500 - Argentina
[3] Univ Estadual Campinas, UNICAMP, Ctr Comp Engn & Sci, Campinas 13083859, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Journal of Physical Chemistry C; v. 124, n. 17, p. 9329-9336, APR 30 2020.
Web of Science Citations: 0

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. (AU)

FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
Grantee:Alex Antonelli
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC