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Citation: M.I. Mendelev, Y. Sun, F. Zhang, C.Z. Wang, and K.M. Ho (2019), "Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys", The Journal of Chemical Physics, 151(21), 214502. DOI: 10.1063/1.5131500.
Abstract: The fast increase in available computation power allowed us to decrease the cooling rate in molecular dynamics (MD) simulation of vitrification by several orders of magnitude. While the reliability of the MD simulation should obviously benefit from this increase in the computational power, in some cases, it led to unexpected results. In particular, Ryltsev et al. [J. Chem. Phys. 149, 164502 (2018)] found that the most popular potentials for the Cu-Zr and Cu-Zr-Al alloys from Mendelev et al. [Philos. Mag. 89, 967 (2009)] and Cheng et al. [Phys. Rev. Lett. 102, 245501 (2009)] do not actually describe good glass forming systems but in contradiction with experiment predict rather fast crystallization of the Cu64.5Zr35.5 alloy which is the well-known example of bulk metallic glasses. In this paper, we present a new Cu-Zr semiempirical potential suitable to simulate vitrification. No crystal nucleation was observed in MD simulation using this potential in the concentration range from 75% to 5% of Zr. Since the new potential leads to about the same liquid structure and viscosity as the Cu-Zr potential from Mendelev et al. [Philos. Mag. 89, 967 (2009)] which failed to describe the good glass formability, our study clearly shows that no reliable conclusions about the glass formability can be deduced based solely on the analysis of the liquid properties and a nucleation/crystal growth study should be performed to address this question.

Notes: Dr. Mendelev describes this potential as "an improved version of 2009--Mendelev-M-I-Kramer-M-J-Ott-R-T-et-al--Cu-Zr. It was designed to fix the problem with artificially stable Laves phases. The potential should be used to study the verification and glass properties." Update Oct. 8, 2020: The publication information has been added and the ID has been updated from 2019--Mendelev-M-I--Cu-Zr.

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Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) on 8 October 2019. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is implemented from the analytical expressions rather than a tabulated parameter file.
Link(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2019--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1.
Link(s):
Citation: V. Borovikov, M.I. Mendelev, and A.H. King (2016), "Effects of stable and unstable stacking fault energy on dislocation nucleation in nano-crystalline metals", Modelling and Simulation in Materials Science and Engineering, 24(8), 085017. DOI: 10.1088/0965-0393/24/8/085017.
Abstract: Dislocation nucleation from grain boundaries (GB) can control plastic deformation in nano-crystalline metals under certain conditions, but little is known about what controls dislocation nucleation, because when data from different materials are compared, the variations of many interacting properties tend to obscure the effects of any single property. In this study, we seek clarification by applying a unique capability of semi-empirical potentials in molecular dynamics simulations: the potentials can be modified such that all significant material properties but one, are kept constant. Using a set of potentials developed to isolate the effects of stacking fault energy, we show that for a given grain boundary, loading orientation and strain rate, the yield stress depends linearly on both the stable and unstable stacking fault energies. The coefficients of proportionality depend on the GB structure and the value of the yield stress is related to the density of the E structural units in the GB. While the impact of the stable stacking fault energy is easy to understand, the unstable stacking fault energy requires more elucidation and we provide a framework for understanding how it affects the nucleation and propagation process.

Notes: Dr. Mendelev noted that this potential was developed in the same manner as 2009--Mendelev-M-I-Kramer-M-J-Ott-R-T-et-al--Cu-Zr, except that the original Cu potential was replaced by MCu31.eam.fs, which has more realistic stable and unstable stacking fault energies. This potential can be used to simulate the plastic deformation in the Cu-Zr amorphous alloys with embedded Cu particles.

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Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 27 Sept. 2017 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2016--Borovikov-V--Cu-Zr--LAMMPS--ipr1.
Link(s):
Citation: M.I. Mendelev, M.J. Kramer, R.T. Ott, D.J. Sordelet, D. Yagodin, and P. Popel (2009), "Development of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys", Philosophical Magazine, 89(11), 967-987. DOI: 10.1080/14786430902832773.
Abstract: We present a new semi-empirical potential suitable for molecular dynamics simulations of liquid and amorphous Cu–Zr alloys. To provide input data for developing the potential, new experimental measurements of the structure factors for amorphous Cu64.5Zr35.5 alloy were performed. In this work, we propose a new method to include diffraction data in the potential development procedure, which also includes fitting to first-principles and liquid density and enthalpy of mixing data. To refine the new potential, we used first-principles and liquid enthalpy of mixing data published earlier combined with the densities of liquid Cu64.5Zr35.5 measured over a range of temperatures. We show that the potential predicts a liquid-to-glass transition temperature that agrees reasonably well with experimental data. Finally, we compare the new potential with two previously developed semi-empirical potentials for Cu–Zr alloys and examine their comparative and contrasting descriptions of structure and properties for Cu64.5Zr35.5 liquids and glasses.

Notes: Update 22 Apr. 2009: the reference was added. Update 14 Oct. 2010: the Cu part of this potential is available separately as 2008--Mendelev-M-I-Kramer-M-J-Becker-C-A-Asta-M--Cu.

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Notes: This file was supplied by Mikhail Mendelev on 28 Nov. 2008. Update 19 July 2021: The contact email in the file's header has been changed. Update Jan 14 2022: Citation information has been updated in the file's header.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2009--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1.
Link(s):
Citation: Y.-M. Kim, and B.-J. Lee (2008), "A modified embedded-atom method interatomic potential for the Cu–Zr system", Journal of Materials Research, 23(4), 1095-1104. DOI: 10.1557/jmr.2008.0130.
Abstract: A modified embedded-atom method (MEAM) interatomic potential for the Cu–Zr system has been developed based on the previously developed MEAM potentials for pure Cu and Zr. The potential describes fundamental physical properties and alloy behavior of the Cu–Zr binary system reasonably well. The applicability of the potential to atomistic investigations of mechanical and deformation behavior for the Cu–Zr binary and Cu–Zr-based multicomponent amorphous alloys is also demonstrated by showing that fully relaxed and realistic amorphous structures can be generated by molecular dynamics simulations.

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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: M.I. Mendelev, D.J. Sordelet, and M.J. Kramer (2007), "Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses", Journal of Applied Physics, 102(4), 043501. DOI: 10.1063/1.2769157.
Abstract: We propose a method of using atomistic computer simulations to obtain partial pair correlation functions from wide angle diffraction experiments with metallic liquids and their glasses. In this method, a model is first created using a semiempirical interatomic potential and then an additional atomic force is added to improve the agreement with experimental diffraction data. To illustrate this approach, the structure of an amorphous Cu64.5Zr35.5 alloy is highlighted, where we present the results for the semiempirical many-body potential and fitting to x-ray diffraction data. While only x-ray diffraction data were used in the present work, the method can be easily adapted to the case when there are also data from neutron diffraction or even in combination. Moreover, this method can be employed in the case of multicomponent systems when the data of several diffraction experiments can be combined.

Notes: Update 14 Oct. 2010: the Cu part of this potential is available separately as 2008--Mendelev-M-I-Kramer-M-J-Becker-C-A-Asta-M--Cu.

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Notes: This file was supplied by Mikhail Mendelev. Except for comments, this file is equivalent to "CuZr_mm.eam.fs" in the August 22, 2018 LAMMPS distribution. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2007--Mendelev-M-I--Cu-Zr--LAMMPS--ipr1.
Link(s):
Citation: A. Pǎduraru, A. Kenoufi, N.P. Bailey, and J. Schiøtz (2007), "An Interatomic Potential for Studying CuZr Bulk Metallic Glasses", Advanced Engineering Materials, 9(6), 505-508. DOI: 10.1002/adem.200700047.
Abstract: Glass forming ability has been found in only a small number of binary alloys, one being CuZr. In order to simulate this glass, we fitted an interatomic potential within Effective Medium Theory (EMT). For this purpose we use basic properties of the B2 crystal structure as calculated from Density Functional Theory (DFT) or obtained from experiments. We then performed Molecular Dynamics (MD) simulations of the cooling process and studied the thermodynamics and structure of CuZr glass. We find that the potential gives a good description of the CuZr glass, with a glass transition temperature and elastic constants close to the experimental values. The local atomic order, as witnessed by the radial distribution function, is also consistent with similar experimental data.

Notes: This model implements a special parametrization optimized for CuZr bulk metallic glasses only! It probably gives reasonable results for other CuZr compounds.

Date Created: October 5, 2010 | Last updated: June 09, 2022