Atomic-scale modeling of dislocations and related properties in the hexagonal-close-packed metals

Metals with the hcp crystal structure have a wide variety of mechanical and physical properties, and understanding the links between atomic processes, microstructure, and properties can open the way for new applications. Computer modeling can provide much of the information required. This article reviews recent progress in atomic-scale computer simulation in three important areas. The first is the core structure of dislocations responsible for the primary slip modes, where modeling has revealed the variety of core states that can arise in pure, elemental metals and ordered alloys. While most research has successfully employed many-body, central-force interatomic potentials, they are inadequate for metals which have an unfilled d-electron band, such as alpha-Ti and alpha-Zr, and the resulting noncentral character of the atomic bonding is shown to have subtle yet significant effects on dislocation properties. Deformation twinning is an important process in plasticity of the hcp metals, and modeling has been used to investigate the factors that control the structure and mobility of twinning dislocations. Furthermore, simulation shows that twinning dislocations are actually generated, in some cases, following the interaction of crystal dislocations with twin boundaries; this can lead to the very mobile boundaries observed experimentally. The final area concerns the nature and properties of the defects created by radiation damage. Computer simulation has been used to determine the number and arrangement of defects produced in primary, displacement-cascade damage in several hcp metals. The number is similar to that found in cubic metals and is considerably smaller than that expected from earlier models. Many self-interstitial atoms cluster in cascades to form highly glissile dislocation loops, and, so, contribute to two-dimensional material transport in damage evolution.