Multiscale modeling of plastic deformation of molybdenum and tungsten: I. Atomistic studies of the core structure and glide of 1/2<111> screw dislocations at 0 K

TL;DR

This study uses atomistic simulations to analyze the core structure and glide behavior of 1/2<111> screw dislocations in molybdenum and tungsten at 0 K, revealing complex stress effects and slip preferences affecting plastic deformation in BCC metals.

Contribution

It provides new insights into dislocation core structures and slip mechanisms in molybdenum and tungsten, highlighting the breakdown of Schmid law due to shear stresses perpendicular to slip.

Findings

Significant twinning-antitwinning asymmetry in molybdenum under shear stress.

Breakdown of Schmid law under tensile/compressive loading in both metals.

Dislocation glide may occur on non-primary slip planes, explaining anomalous slip in BCC metals.

Abstract

Owing to their non-planar cores 1/2<111> screw dislocations govern the plastic deformation of BCC metals. Atomistic studies of the glide of these dislocations at 0 K have been performed using Bond Order Potentials for molybdenum and tungsten that account for the mixed metallic and covalent bonding in transition metals. When applying pure shear stress in the slip direction it displays significant twinning-antitwinning asymmetry for molybdenum but not for tungsten. However, for tensile/compressive loading the Schmid law breaks down in both metals, principally due to the effect of shear stresses perpendicular to the slip direction that alter the dislocation core. Recognition of this phenomenon forms a basis for the development of physically based yield criteria that capture the breakdown of the Schmid law in BCC metals. Moreover, dislocation glide may be preferred on {110} planes other than the most highly stressed one, which is reminiscent of the anomalous slip observed in many BCC metals.