Digital Repository, ICF12, Ottawa 2009

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Development Semi-Empirical Potentials Appropriate for Simulation of Mechanical Properties of Metallic Alloys
M.I. Mendelev

Last modified: 2012-10-03


Molecular dynamics (MD) simulation of mechanical properties requires reliablebut not computationally expensive interatomic potentials. The methods ofdevelopment of such potentials for metals will be discussed in this talk. A specialattention will be paid to the problem of incorporating in the potential developmentprocedure such crystal defect properties as vacancy and interstitial formationenergies, staking fault and surface energies. Examples of potentials for fcc, bccand hcp metals will be considered. Next, the methods of description ofinteratomic interaction in metallic alloys will be discussed. Cu-Zr amorphousalloys will be used as example to show that the properly developed semiempiricalpotentials provide reliable predictions for the concentration andtemperature dependence of elastic properties. Finally, the results of MDsimulation of plastic deformation in these alloys will be presented. In particular itwill be shown that the atomic mobility significantly increases within the flowsoftening regime.

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