Crystal imperfections in ice Ih

被引:13
|
作者
de Koning, Maurice [1 ,2 ]
机构
[1] Univ Estadual Campinas, UNICAMP, Inst Fis Gleb Wataghin, BR-13083859 Campinas, SP, Brazil
[2] Univ Estadual Campinas, UNICAMP, Ctr Comp Engn & Sci, BR-13083861 Campinas, SP, Brazil
来源
JOURNAL OF CHEMICAL PHYSICS | 2020年 / 153卷 / 11期
基金
巴西圣保罗研究基金会;
关键词
CUBIC ICE; ORIENTATIONAL DEFECTS; SELF-INTERSTITIALS; STACKING DISORDER; MOLECULAR-MODEL; WATER; HYDROGEN; SURFACE; DYNAMICS; DIFFUSION;
D O I
10.1063/5.0019067
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页数:13
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