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Shear Deformation of Non-modulated Ni2MnGa Martensite: An Ab Initio Study
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SYSNO ASEP 0603249 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Shear Deformation of Non-modulated Ni2MnGa Martensite: An Ab Initio Study Author(s) Heczko, M. (CZ)
Šesták, P. (CZ)
Seiner, Hanuš (UT-L) RID, ORCID
Zelený, M. (CZ)Number of authors 4 Source Title Shape Memory and Superelasticity - ISSN 2199-384X
Roč. 10, č. 4 (2024), s. 474-486Number of pages 13 s. Publication form Print - P Language eng - English Country CH - Switzerland Keywords stress-induced martensites ; total-energy calculations ; twinning stress ; magnetic-field ; approximation ; rearrangement ; boundaries ; metals ; alloys ; Ab initio calculations OECD category Materials engineering R&D Projects EH22_008/0004591 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Open access Institutional support UT-L - RVO:61388998 UT WOS 001349829700001 EID SCOPUS 85208490596 DOI https://doi.org/10.1007/s40830-024-00510-z Annotation The impact of shear deformation in (101)[101<overline>]\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} gin{document}$$(101)[10\overline{1}]$$\end{document} system of non-modulated (NM) martensite in Ni2MnGa ferromagnetic shape memory alloy is investigated by means of ab initio atomistic simulations. The shear system is associated with twinning of NM lattice and intermatensitic transformation to modulated structures. The stability of the NM lattice increases with increasing content of Mn. The most realistic shear mechanism for twin reorientation can be approximated by the simple shear mechanism, although the lowest barriers were calculated for pure shear mechanism. The energy barrier between twin variants further reduces due to spontaneous appearance of lattice modulation or, in other words, the nanotwins with thickness of two atomic planes. Such nanotwins appear also on the generalized planar fault energy (GPFE) curve calculated using a newly developed advanced procedure and exhibits even lower energy than the defect free NM structure. These nanotwin doublelayers are also basic building blocks of modulated structures and play an important role in intermartensitic transformation. Workplace Institute of Thermomechanics Contact Marie Kajprová, kajprova@it.cas.cz, Tel.: 266 053 154 ; Jana Lahovská, jaja@it.cas.cz, Tel.: 266 053 823 Year of Publishing 2025 Electronic address https://link.springer.com/article/10.1007/s40830-024-00510-z
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