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Semi-Empirical Force-Field Model For The Ti1-XAlXN (0 ≤ x ≤ 1) System
Linköping University, Department of Physics, Chemistry and Biology, Nanoscale engineering. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2541-2867
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr Univ Bochum, Germany.ORCID iD: 0000-0002-1379-6656
Linköping University, Department of Physics, Chemistry and Biology, Nanoscale engineering. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-2864-9509
2019 (English)In: Materials, ISSN 1996-1944, E-ISSN 1996-1944, Vol. 12, no 2, article id 215Article in journal (Refereed) Published
Abstract [en]

We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 x 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the models predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of approximate to 40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 amp;lt; x amp;lt; 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.

Place, publisher, year, edition, pages
MDPI , 2019. Vol. 12, no 2, article id 215
Keywords [en]
titanium-aluminum nitride; Ti-Al-N; MD simulations; molecular dynamics; interatomic potential; MEAM; force-field model; spinodal decomposition; phase stability
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:liu:diva-155607DOI: 10.3390/ma12020215ISI: 000459719000019PubMedID: 30634593OAI: oai:DiVA.org:liu-155607DiVA, id: diva2:1297803
Note

Funding Agencies|Olle Engkvist foundation; competence center FunMat-II - Vinnova [2016-05156]; Linkoping University ("LiU Career Contract") [LiU-2015-01510]; Swedish research council [VR-2015-04630]; Olle Engkvist foundation [SOEB 190-312]

Available from: 2019-03-21 Created: 2019-03-21 Last updated: 2019-06-28

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Almyras, GeorgiosSangiovanni, Davide GiuseppeSarakinos, Kostas

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