Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 87, Issue -, Pages 107-111Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2014.02.012
Keywords
Nitinol; Twinning; Structure stabilization; Ab initio calculations
Categories
Funding
- Brno University of Technology [CZ.1.07/2.3.00/30.0005, FSI-S-11-18]
- Czech Science Foundation [P 107/12/0800]
- European Regional Development Fund (CEITEC) [CZ.1.05/1.1.00/02.0068]
Ask authors/readers for more resources
The present study is focused on discrepancy between theoretically predicted (base centered orthorhombic B33) and experimentally observed (monoclinic B19') ground state structures of NiTi martensite. In particular, we deal with a hypothesis on possible effect of presence of twins on the martensite structure. Several models of (100) twins in NiTi martensite (representing several twin densities) are studied from first principles. Computational supercells are fully optimized in order to reach almost stress-free state for each twin model. Our results show that the presence of twins has a significant influence on crystal geometry that tends to stabilize B19' structure rather than the B33 one, at least for higher twin densities. (C) 2014 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available