Development of new interatomic potentials appropriate for crystalline and liquid iron
- M. Mendelev, S. Han, D. Srolovitz, G. Ackland, D. Sun, M. Asta
- Materials Science
- 1 December 2003
Two procedures were developed to fit interatomic potentials of the embedded-atom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both…
Development of an interatomic potential for phosphorus impurities in α-iron
- G. Ackland, M. Mendelev, D. Srolovitz, Seungwu Han, A. Barashev
- Materials Science
- 14 July 2004
We present the derivation of an interatomic potential for the iron–phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is…
Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu
- M. Mendelev, M. Kramer, C. Becker, M. Asta
- Materials Science
- 21 April 2008
We investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu. For…
Development of an interatomic potential for the simulation of phase transformations in zirconium
- M. Mendelev, G. Ackland
- Materials Science
- 1 May 2007
In recent years, some 30 studies have been published on the molecular dynamics (MD) of zirconium, primarily of its twinning deformation and response to radiation damage. Its low thermal neutron…
Development of suitable interatomic potentials for simulation of liquid and amorphous Cu–Zr alloys
- M. Mendelev, M. Kramer, R. Ott, D. Sordelet, D. Yagodin, P. Popel’
- Materials Science
- 11 April 2009
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…
Crystal-melt interfacial free energies in hcp metals: A molecular dynamics study of Mg
- Deyan Sun, M. Mendelev, D. Srolovitz
- Materials Science
- 31 January 2006
Crystal-melt interfacial free energies $(\ensuremath{\gamma})$ are computed for hcp Mg by employing equilibrium molecular-dynamics (MD) simulations and the capillary-fluctuation method (CFM). This…
Development of interatomic potentials appropriate for simulation of solid–liquid interface properties in Al–Mg alloys
- M. Mendelev, M. Asta, M.J. Rahman, J. Hoyt
- Materials Science
- 1 December 2009
Different approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid–liquid phase…
Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass
The discovery of Bergman-type MRO from the order-mining technique provides unique insights into the topological ordering near the glass transition and the relationship between metallic glasses and quasicrystals.
Screw dislocation mobility in BCC Metals: a refined potential description for α-Fe
- P. Gordon, T. Neeraj, M. Mendelev
- Materials Science
- 15 September 2011
In this work, we seek to develop a new interatomic potential for α-Fe that is able to rationalize experimental flow stress data. We generate a series of potentials with similar bulk and point defect…
Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium.
- M. Mendelev, T. L. Underwood, G. Ackland
- Materials ScienceJournal of Chemical Physics
- 17 October 2016
New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented and a temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.
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