Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability

TL;DR

This study uses molecular dynamics simulations to explore how high temperatures affect the nanoindentation behavior and defect mechanisms in single crystalline molybdenum, revealing insights into its exceptional thermomechanical stability.

Contribution

It provides a detailed atomistic analysis of temperature effects on dislocation nucleation and stability in Mo during nanoindentation, highlighting unique dislocation junction formations.

Findings

High-temperature stability of [001] dislocation junctions in Mo.

Temperature influences dislocation densities and mechanisms.

Nanoindentation hardness varies with temperature, matching experiments.

Abstract

The mechanical responses of single crystalline Body-Centered Cubic (BCC) metals, such as molybdenum (Mo), outperform other metals at high temperatures, so much so that they are considered as excellent candidates for applications under extreme conditions, such as the divertor of fusion reactors. The excellent thermomechanical stability of molybdenum at high temperatures (400-1000$^{\rm o}$C) has also been detected through nanoindentation, pointing towards connections to emergent local dislocation mechanisms related to defect nucleation. In this work, we carry out a computational study of the effects of high temperature on the mechanical deformation properties of single crystalline Mo under nanoindentation. Molecular dynamics (MD) simulations of spherical nanoindentation are performed at two indenter tip diameters and crystalline sample orientations [100], [110], and [111], for the temperature range of 10-1000K. We investigate how the increase of temperature influences the nanoindentation process, modifying dislocation densities, mechanisms, atomic displacements and also, hardness, in agreement with reported experimental measurements. Our results suggest that the characteristic formation and high-temperature stability of [001] dislocation junctions in Mo during nanoindentation, in contrast to other BCC metals, may be the cause of the persistent thermomechanical stability of Mo.