459815 An Embedded Atom Method Potential for Bimetallic Alloys

Thursday, November 17, 2016: 5:21 PM
Yosemite C (Hilton San Francisco Union Square)
Srikanth Divi and Abhijit Chatterjee, Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai, India

The embedded atom method (EAM) remains the interatomic potential of choice for transition metals for the last three decades. In EAM, the total energy of the system is written as a sum of pairwise interaction terms and many-body embedding energy terms. Typically EAM parameters are fitted to thermochemical properties of pure metals like cohesive energy, defect formation energy as well as elastic constants. For metal alloys, additional terms involving pair interactions between the different metal species are included. Our studies show that the potentials available in literature for large number of metal alloys are quite approximate. In many cases properties of metal alloys predicted by EAM can be dramatically improved by adding a correction parameter to existing formulations. A derivation for the correction term will be provided. Our approach can be useful in establishing more accurate EAM potentials for multicomponent alloy systems.

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See more of this Session: Development of Intermolecular Potential Models
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