Shear-activated phase transformations of diborides via machine-learning potential molecular dynamics

Abstract

The layered character of transition metal diborides (TMB₂:s)—with three structure polymorphs representing different stackings of the metallic sublattice—evokes the possibility of activating phase-transformation plasticity via mechanical shear strain. This is critical to overcome the most severe limitation of TMB2:s: their brittleness. To understand finite-temperature mechanical response of the α,ω, and ᵞ polymorphs at the atomic scale, we train machine-learning interatomic potentials (MLIPs) for TMB₂:s, TM = (Ti, Ta, W, Re). Validation against ab initio data set supports the MLIPs’ capability to predict structural and elastic properties, as well as shear-induced slipping and phase transformations. Nanoscale molecular dynamics simulations (>10⁴ atoms; ≈ 5³ nm³ ) allow evaluating theoretical shear strengths attainable in single-crystal TMB :s and their temperature evolution from 300 up to 1200 K. Quantitative structural analysis via angular and bond-order Steinhardt parameter descriptors shows that (0001)[1210] and (0001)[1010] shearing activates transformations between the (energetically) metastable and the preferred phase of TiB₂, TaB₂, and WB₂. These transformations can be promoted by additional tensile or compressive strain along the [0001] axis. The preferred phase of ReB₂ shows negative thermal expansion and an unprecedented shear-induced plasticity mechanism: metallic/boron layer interpenetration and uniform lattice rotation.