| Full text | |
| Author(s): |
de Koning, Maurice
Total Authors: 1
|
| Document type: | Journal article |
| Source: | Journal of Chemical Physics; v. 153, n. 11, p. 13-pg., 2020-09-21. |
| Abstract | |
In this paper, we present an overview of crystal imperfections in ice I-h. Due to its molecular nature, the fundamental asymmetry of the hydrogen bond, and proton disorder, crystal defects in this condensed form of water reveal a complexity not usually seen in atomic crystalline solids. The discussion is organized in terms of the spatial extent of the defects. We start with zero-dimensional imperfections such as the molecular vacancy and interstitial, Bjerrum, and ionic defects, as well as possible defect complexes that can be formed from them. Subsequently, we turn to the properties of dislocations, which are the one-dimensional disturbances that carry plastic deformation in crystalline solids. Finally, we discuss two-dimensional defects such as stacking faults and grain boundaries and discuss to what extent the latter are similar to other interfaces in ice I-h such as the free surface. We conclude with an outlook at the road ahead, discussing future challenges toward understanding the role of crystal defects in the macroscopic behavior of ice I-h. (AU) | |
| 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 |
| FAPESP's process: | 16/23891-6 - Computer modeling of condensed matter |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Research Projects - Thematic Grants |