Article | REF: RE136 V1

Molecular dynamics applied to materials

Authors: Charlotte BECQUART, Michel PEREZ

Publication date: January 10, 2010, Review date: June 1, 2015

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4. Development prospects

Molecular dynamics is a relatively young field of research, which is currently expanding rapidly thanks to the ever-growing number of users (and therefore developers). Among the main avenues for development in the years to come are :

  • the development of "multi-atom" potentials describing binary or even ternary systems: FeC, FeCCr, FeCMn... ;

  • Interatomic potentials consistent with thermodynamics", a method based on the "cluster variation method" ;

  • the development of algorithms to accelerate DM. In addition to parallelization,...

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