期刊
INTERNATIONAL JOURNAL OF PLASTICITY
卷 82, 期 -, 页码 32-43出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijplas.2016.01.019
关键词
Civilian transformation; Military transformation; Shuffling-controlled vs. strain-controlled; Gibbs free energy landscape; Ab initio calculation of minimum energy path
资金
- JSPS [25.2497]
- KAKENHI Grant [23246025, 22102003, 25630013]
- Elements Strategy Initiative for Structural Materials (ESISM)
- NSF [DMR-1410636, DMR-1120901]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1410636] Funding Source: National Science Foundation
- Grants-in-Aid for Scientific Research [23246025, 22102003, 25630013] Funding Source: KAKEN
The atomistic pathways of deformation twinning can be computed ab initio, and quantified by two variables: strain which describes shape change of a periodic supercell, and shuffling which describes non-affine displacements of the internal degrees of freedom. The minimum energy path involves juxta-position of both. But if one can obtain the same saddle point by continuously increasing the strain and relaxing the internal degrees of freedom by steepest descent, we call the path strain-controlled, and vice versa. Surprisingly, we find the {10 (1) over bar2}(10 (11) over bar) twinning of Mg is shuffling-controlled at the smallest lengthscale of the irreducible lattice correspondence pattern, that is, the reaction coordinate at the level of 4 atoms is dominated by non-affine displacements, instead of strain. Shuffling-controlled deformation twinning is expected to have different temperature and strain-rate sensitivities from strain-controlled deformation twinning due to relatively weaker strength of long-range elastic interactions, in particular at the twin nucleation stage. As the twin grows large enough, however, elastic interactions and displacive character of the transformation should always turn dominant. (C) 2016 Elsevier Ltd. All rights reserved.
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