× Updated! Potentials that share interactions are now listed as related models.
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Hf interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

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Notes: Listing found at https://openkim.org.
Citation: R. Fereidonnejad, A.O. Moghaddam, and M. Moaddeli (2022), "Modified embedded-atom method interatomic potentials for Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary intermetallic systems", Computational Materials Science, 213, 111685. DOI: 10.1016/j.commatsci.2022.111685.
Abstract: Interatomic potentials for the Al-Ti, Al-Ta, Al-Zr, Al-Nb and Al-Hf binary systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The fundamental materials properties (structural, thermodynamic and elastic behaviors of different intermetallics) could be readily described with the potentials using molecular dynamic simulation (MD), in rational agreements with experimental or first principles data. The potentials are further utilized to develop an interatomic potential for the (TiZrNbHfTa)Al3 high entropy intermetallic compound (HEIC), which open the door to understand atomic scale behavior of HEICs.

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Notes: These files were provided by Rahele Fereidonnejad on August 24, 2022.
Citation: M.S. Daw, J.W. Lawson, and C.W. Bauschlicher (2011), "Interatomic potentials for Zirconium Diboride and Hafnium Diboride", Computational Materials Science, 50(10), 2828-2835. DOI: 10.1016/j.commatsci.2011.04.038.
Abstract: We report on the first interatomic potentials for Zirconium Diboride and Hafnium Diboride. The potentials are of the Tersoff form, and are obtained by fitting to a first-principles database of basic properties of elemental Zr, Hf, B, and the compounds ZrB2 and HfB2. Two variants of the Zr-B potentials have been obtained, and one for Hf-B. The potentials have been tested against a variety of properties of the compound, with the conclusion that they are stable and provide a reasonable representation of the desired properties of the two diborides.
Citation: J.W. Lawson, M.S. Daw, and C.W. Bauschlicher (2011), "Lattice thermal conductivity of ultra high temperature ceramics ZrB2 and HfB2 from atomistic simulations", Journal of Applied Physics, 110(8), 083507. DOI: 10.1063/1.3647754.
Abstract: Atomistic Green-Kubo simulations are performed to evaluate the lattice thermal conductivity for single crystals of the ultra high temperature ceramics ZrB2 and HfB2. Recently developed interatomic potentials are used for these simulations. Heat current correlation functions show rapid oscillations, which can be identified with mixed metal-Boron optical phonon modes. Results for temperatures from 300K to 1000K are presented.

LAMMPS pair_style tersoff (2011--Daw-M-S--Hf-B--LAMMPS--ipr1)
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Notes: This file was provided by Murray S. Daw on June 7, 2022.
Citation: X. Huang, L. Liu, X. Duan, W. Liao, J. Huang, H. Sun, and C. Yu (2021), "Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential", Materials & Design, 202, 109560. DOI: 10.1016/j.matdes.2021.109560.
Abstract: Chemical short-range order (CSRO) in high entropy alloys (HEAs) has attracted interests recently and is believed to be capable for tuning their mechanical properties. However, the characterization of CSRO in HEAs through experimental methods remains challenging. In this work, a modified embedded-atom method interatomic potential with good accuracy for studying CSRO in HfNbTaTiZr alloy system was developed. By employing the potential, molecular dynamic/Monte Carlo simulation was performed to investigate the CSRO in HfNbTaZr HEA. The results indicated that Hf-Zr and Nb-Ta atom pairs were preferred in the BCC solid solution of HfNbTaZr, and a new type of CSRO with topological B2 order was predicted, which can help to understand the mechanical properties of HfNbTaZr HEA. It was also found that forming of CSRO was an incubation process for the precipitation in HfNbTaZr, implying the significance of CSRO on the phase stability or precipitation behavior of HEAs. The findings in the present work can help in understanding CSRO and establishing its relationship with precipitates in HEAs, and more topics related to CSRO and phase stability in HfNbTaTiZr alloy system can be further investigated by atomistic simulation.

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Notes: These files were provided by Xiusong Huang (Shenzhen University) on May 5, 2021 and posted with his permission.
Citation: G. Sivaraman, L. Gallington, A.N. Krishnamoorthy, M. Stan, G. Csányi, Vázquez-Mayagoitia, and C.J. Benmore (2021), "Experimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide", Physical Review Letters, 126(15), 156002. DOI: 10.1103/physrevlett.126.156002.
Abstract: Understanding the structure and properties of refractory oxides is critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active learner, which is initialized by x-ray and neutron diffraction measurements, and sequentially improves a machine-learning model until the experimentally predetermined phase space is covered. A multiphase potential is generated for a canonical example of the archetypal refractory oxide, HfO2, by drawing a minimum number of training configurations from room temperature to the liquid state at ~2900°C. The method significantly reduces model development time and human effort.

Citation: P. Wang, Y. Bu, J. Liu, Q. Li, H. Wang, and W. Yang (2020), "Atomic deformation mechanism and interface toughening in metastable high entropy alloy", Materials Today, 37, 64-73. DOI: 10.1016/j.mattod.2020.02.017.
Abstract: Metastable high entropy alloy (HEA) with excellent properties have attracted extensive attentions recently. However, as a consequence of limited experiments of high-resolution transmission electron microscopy (HRTEM) and the difficulties of molecular dynamic (MD) simulations for the phase transformation process, the detailed atomic deformation mechanisms in the HEA is not well understood. We carry out the in situ HRTEM observation of the martensitic transformation process and find surprisingly wide phase interface between the parent and the martensite in a typical high strength and high elongation metastable HEA. One specific interatomic potential is developed for the metastable HEA and large-scale MD simulation is carried out to investigate the martensitic transformation process from body-centered cubic to hexagonal close packed structures. The whole processes of the stress-induced martensitic transformation (nucleation, incubation, bursting and propagating of the new phase) are well reproduced in the MD simulations, suggesting its good agreements with the HRTEM observations. The width of the phase interface mainly depends on the competition between interfacial energy and lattice distortion energy during the martensitic transformation process. This wide phase interface acts as a buffer to coordinate the martensitic transformation induced strain and as a buffer storage for dislocation gliding and pile-up. As a result, the metastable HEA achieves a high strength combined with a large tensile elongation. The revealed atomic-scale deformation and corresponding interatomic potential should be useful to guide the design in the new series of high-performance metastable alloy.

Notes: Dr. Peng Wang notes that "This potential is developed base on the framework of meta-atom method which focuses on the direct relationship between material properties and their deformation mechanisms. In this method, a detailed distinction among various atomic species is discarded and an alloy system is represented by a set of meta-atom which is fitted to all related material properties. Once the completeness of material properties is established, two systems with the same properties are expected to deform identically. This method has been verified to be able to describe the mechanical behavior of binary alloys and multi-element alloys by different groups."

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Notes: This file was sent by P. Wang (Shanghai University) on 12 Oct. 2020 and posted with his permission.
Date Created: October 5, 2010 | Last updated: August 26, 2022