× Updated! Potentials that share interactions are now listed as related models.
 
Citation: Y.-K. Kim, W.-S. Jung, and B.-J. Lee (2015), "Modified embedded-atom method interatomic potentials for the Ni-Co binary and the Ni-Al-Co ternary systems", Modelling and Simulation in Materials Science and Engineering, 23(5), 055004. DOI: 10.1088/0965-0393/23/5/055004.
Abstract: Interatomic potentials for the Ni-Co binary and Ni-Al-Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. The results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: G.P. Purja Pun, V. Yamakov, and Y. Mishin (2015), "Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L10 martensitic transformation", Modelling and Simulation in Materials Science and Engineering, 23(6), 065006. DOI: 10.1088/0965-0393/23/6/065006.
Abstract: Ni–Al–Co is a promising system for ferromagnetic shape memory applications. This paper reports on the development of a ternary embedded-atom potential for this system by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni–Al–Co system.

Notes: The reference information was updated on 26 Aug. 2015.

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Notes: This file was sent by Y. Mishin (George Mason Univ.) on 17 Sept. 2013 and was posted on 17 Jan. 2014. This version is compatible with LAMMPS. Validation and usage information can be found in Mishin-Ni-Al-Co-2013_lammps.pdf.
File(s): superseded


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Notes: This file was sent by G Purja Pun (George Mason Univ.) on 12 Oct. 2015 and was posted on 15 Dec. 2015. This version corrects an issue with the cutoff distance for Co interactions that was discovered during calculations of pressure dependent elastic constants.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr2.
Link(s):
Citation: P. Brommer, and F. Gähler (2006), "Effective potentials for quasicrystals fromab-initiodata", Philosophical Magazine, 86(6-8), 753-758. DOI: 10.1080/14786430500333349.
Abstract: Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al–Ni–Co, icosahedral Ca–Cd, and both icosahedral and decagonal Mg–Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.

Notes: This is for the Potential A model described in the reference

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Notes: Listing found at https://openkim.org.
Link(s):
Citation: P. Brommer, and F. Gähler (2006), "Effective potentials for quasicrystals fromab-initiodata", Philosophical Magazine, 86(6-8), 753-758. DOI: 10.1080/14786430500333349.
Abstract: Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al–Ni–Co, icosahedral Ca–Cd, and both icosahedral and decagonal Mg–Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.

Notes: This is for the Potential B model described in the reference

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Notes: Listing found at https://openkim.org.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022