Adrian P. Sutton

TL;DR: In this paper, the β-scission growth mechanism at the diamond (100)(2×1) surface is studied by a combination of nanoscale ab-initio LDA/GGA and semi-empirical tight-binding techniques to provide the necessary input into the mesoscale variable time step Kinetic Monte Carlo (KMC) simulations of CVD diamond growth.

TL;DR: In this paper, the authors performed self-consistent calculations for molecules adsorbed on a metal substrate in the presence of a scanning tunnelling microscope (STM) tip.

TL;DR: In this article, the authors presented the tight-binding bond (TB) model, which provides a method of calculating bond energies and interatomic forces within a quantum-mechanical framework, and they applied it to the case of a single vacancy in BCC transition metals.

TL;DR: In this article, a series of ab initio simulations based on density functional theory of the structure of clean GaAs(001)-(2 × 4) surface and of C2H2 and trimethylgallium (TMGa) adsorbates are described.

TL;DR: In this paper, the authors describe the implementation of homogeneous nucleation in dynamic discrete dislocation plasticity (D3P), a planar method of discrete dislocations dynamics (DDD) that offers a complete elastodynamic treatment of plasticity, and put to the test by studying four materials - Al, Fe, Ni, and Mo - that are shock loaded with the same intensity and a strain rate of 10 10 S -1.