6533b7d9fe1ef96bd126ce06
RESEARCH PRODUCT
Variable-charge method applied to study coupled grain boundary migration in the presence of oxygen
Olivier PolitanoPeter M. DerletA. ElsenerH. Van Swygenhovensubject
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-technologydescription
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 that the critical shear stress for migration of the GB increases linearly with the number of O atoms. These observations are then rationalized in terms of the internal stress signature of the O atoms in the vicinity of the boundary.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-04-01 |