× Updated! Potentials that share interactions are now listed as related models.
 
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.

LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr1)
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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-Al-Co-2013_lammps.pdf.
File(s): superseded


LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr2)
See Computed Properties
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--Al-Co--LAMMPS--ipr2.
Link(s):
Citation: W.-P. Dong, H.-K. Kim, W.-S. Ko, B.-M. Lee, and B.-J. Lee (2012), "Atomistic modeling of pure Co and Co–Al system", Calphad, 38, 7-16. DOI: 10.1016/j.calphad.2012.04.001.
Abstract: Interatomic potentials for pure Co and the Co–Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (γ) and Co3Al (γ′) phases. It is found that the anisotropy in the γ/γ′ interfacial energy is relatively small and leaves a room for further modification by alloying other elements. The applicability of the atomistic approach to an elaborate alloy design of advanced Co-based superalloys through the investigation of the effect of alloying elements on interfacial and elastic properties is discussed.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
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Notes: Listing found at https://openkim.org.
Link(s):
Citation: C. Vailhé, and D. Farkas (1997), "Shear faults and dislocation core structures in B2 CoAl", Journal of Materials Research, 12(10), 2559-2570. DOI: 10.1557/jmr.1997.0340.
Abstract: Interatomic potentials of the embedded atom and embedded defect type were derived for the Co–Al system by empirical fitting to the properties of the B2 CoAl phase. The embedded atom potentials reproduced most of the properties needed, except that, in using this method, the elastic constants cannot be fitted exactly because CoAl has a negative Cauchy pressure. In order to overcome this limitation and fit the elastic constants correctly, angular forces were added using the embedded defect technique. The effects of angular forces to the embedded atom potentials were seen in the elastic constants, particularly C44. Planar fault energies changed up to 30% in the 110 and 112 γ surfaces and the vacancy formation energies were also very sensitive to the non-central forces. Dislocation core structures and Peierls stress values were computed for the 〈100〉 and 〈111〉 dislocations without angular forces. As a general result, the dislocations with a planar core moved for critical stress values below 250 MPa in contrast with the nonplanar cores for which the critical stress values were above 1500 MPa. The easiest dislocations to move were the 1/2〈111〉 edge superpartials, and the overall preferred slip plane was 110. These results were compared with experimental observations in CoAl and previously simulated dislocations in NiAl.

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