Defect stability in phase-field crystal models: Stacking faults and partial dislocations

被引：58

作者：

Berry, Joel ^{[1
,3
]}

Provatas, Nikolas ^{[1
,2
]}

Rottler, Joerg ^{[3
]}

Sinclair, Chad W. ^{[4
]}

机构：

[1] McMaster Univ, Dept Mat Sci & Engn, Hamilton, ON L8S 4L7, Canada

[2] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada

[3] Univ British Columbia, Dept Phys & Astron, Vancouver, BC V6T 1Z1, Canada

[4] Univ British Columbia, Dept Mat Engn, Vancouver, BC V6T 1Z4, Canada

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 22期

基金：

加拿大自然科学与工程研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; STATISTICAL-MECHANICS; PEIERLS STRESS; DEFORMATION; METALS;

D O I：

10.1103/PhysRevB.86.224112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The primary factors controlling defect stability in phase-field crystal (PFC) models are examined, with illustrative examples involving several existing variations of the model. Guidelines are presented for constructing models with stable defect structures that maintain high numerical efficiency. The general framework combines both long-range elastic fields and basic features of atomic-level core structures, with defect dynamics operable over diffusive time scales. Fundamental elements of the resulting defect physics are characterized for the case of fcc crystals. Stacking faults and split Shockley partial dislocations are stabilized for the first time within the PFC formalism, and various properties of associated defect structures are characterized. These include the dissociation width of perfect edge and screw dislocations, the effect of applied stresses on dissociation, Peierls strains for glide, and dynamic contraction of gliding pairs of partials. Our results in general are shown to compare favorably with continuum elastic theories and experimental findings. DOI: 10.1103/PhysRevB.86.224112

引用

页数：12

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