Ab initiocalculations of grain boundaries in bcc metals

Electronic Effects on Grain Boundary Structure in BCC Metals

The dominant factor in determining the atomic structure of grain boundaries is the crystal structure of the material, e.g. FCC vs. BCC. However, for a given crystal structure, the structure of grain boundaries can be influenced by electronic effects, i.e. by the element comprising the crystal. Understanding and modeling the influence of electronic structure on defect structures is a key ingredi...

Computer Modeling of Grain Boundaries in Cubic Metals

The current knowledge of grain boundary structure in cubic crystals modeled by computer simulation techniques is reviewed. The advantages and limitations of the methods and interatomic potentials employed are detailed and emphasized. Two different approaches are described: firstly, examples are given of individual special boundary structures that have matched well with particular experimental o...

Segregation of Interstitial Impurities at Grain Boundaries in Transition Metals

Dislocations and Grain Boundaries in Ceramics and Metals

This paper is offered as a tribute to the late Gareth Thomas and the celebration of his career using transmission electron microscopy. His early work on dislocations and twin boundaries in metals suggested indirect methods for determining the stacking-fault energies (SFEs) of Al [1] and Ni [2] and subsequently examined questions on how the measured values of SFEs of copper alloys change when th...

asymmetric tilt grain boundaries in fcc metals by atomistic simulations

The shear response of the 3 [1̄ 1 0]-tilt (1̄ 1̄ 5)/(1 1 1) and 9 [1̄ 1 0]-tilt (1 1 5)/(1 1 1) asymmetric tilt grain boundaries (GBs) in fcc metals Cu and Al has been studied by atomistic simulation methods with the embedded atom method interatomic potentials and with a bicrystal model. It is found that the structure of the GBs studied can be well described by the coincidence site lattice (CSL) th...