0000000000343885

AUTHOR

A. Elsener

showing 2 related works from this author

Variable-charge method applied to study coupled grain boundary migration in the presence of oxygen

2009

International audience; One of the important differences between simulation and experiments in grain boundary (GB)-dominated metallic structures is the lack of impurities such as oxygen in computational samples. A modified variable-charge method [Elsener A, Politano O, Derlet PM, Van Swygenhoven H. Modell Simul Mater Sci Eng 2008;16:025006] based on the Streitz and Mintmire approach [Streitz FH, Mintmire JW. Phys Rev B 1994;50:11996] is used to study coupled GB motion in an Al bicrystal with a [1 1 2] symmetrical tilt GB in the presence of substitutional O, and compared with the stick–slip process identified by Cahn and Mishin [Cahn JW, Mishin Y, Suzuki A. Acta Mater 2006;54:4953]. It is found…

010302 applied physicsMaterials sciencePolymers and PlasticsMetals and AlloysBoundary (topology)ThermodynamicsCharge (physics)02 engineering and technology[CHIM.MATE]Chemical Sciences/Material chemistry021001 nanoscience & nanotechnologyMicrostructure01 natural sciencesElectronic Optical and Magnetic MaterialsShear (sheet metal)Molecular dynamicsImpurityCritical resolved shear stress[ CHIM.MATE ] Chemical Sciences/Material chemistry0103 physical sciencesCeramics and CompositesGrain boundary0210 nano-technology
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A local chemical potential approach within the variable charge method formalism

2008

A new and computationally efficient implementation of the variable charge method of Streitz and Mintmire (1994 Phys. Rev. B 50 11996) is presented. In particular a local chemical potential approach that optimizes the charge on only those atoms expected to be ionic is developed. By doing so, the charge fluctuation problem experienced in regions far from any oxygen is solved, leading to a linear minimization problem of the electrostatic energy. In the dilute oxygen limit, such an approach can lead to at least an order of magnitude saving in computation.

Materials scienceComputationElectric potential energyMinimization problemIonic bondingCondensed Matter PhysicsComputer Science ApplicationsFormalism (philosophy of mathematics)Classical mechanicsMechanics of MaterialsModeling and SimulationGeneral Materials ScienceStatistical physicsOrder of magnitudeModelling and Simulation in Materials Science and Engineering
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