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Toward the exploration of the NiTi phase diagram with a classical force field

AuthorsKexel, C.; Verkhovtsev, A. ; Sushko, G.B.; Korol, A.V.; Schramm, S.; Solov'yov, A.V.
Issue Date19-Oct-2016
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry C 120: 25043- 25052 (2016)
AbstractClassical force fields, used for atomistic modeling of metal materials, are typically constructed to match low-temperature properties obtained in experiments or from quantum-level calculations. However, force fields can systematically fail to reproduce further fundamental parameters, such as the melting point. In this work, we present a modified force field for modeling metallic compounds, which has been implemented in the MBN Explorer software package. It is employed to simulate different regions of the composition-temperature-size phase diagram of nickel-titanium nanoalloys with particular focus on the evaluation of the melting point of NiTi (x = 0.45-0.55) systems. A near-equiatomic NiTi alloy is of paramount interest for biomedical and nanotechnology applications due to its shape memory behavior, but experiments and theory are inconsistent regarding its structural ground-state properties. The presented force field is used to predict the ground-state structure of an equiatomic NiTi nanoalloy. We observe that this compound does not possess the shape memory capacity because it stabilizes in the austenite instead of the required martensite crystalline phase. All results of our atomistic approach utilizing molecular dynamics and Monte Carlo techniques are in agreement with respective ab initio calculations and the available experimental findings. (Figure Presented). Copyright © 2016 American Chemical Society
Description10 pags., 7 figs., 3 tabs.
Publisher version (URL)http://doi.org/10.1021/acs.jpcc.6b07358
Identifiersdoi: 10.1021/acs.jpcc.6b07358
issn: 1932-7455
Appears in Collections:(CFMAC-IFF) Artículos
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