The introduction of a well-controlled population of coherent twin boundaries (CTBs) is an attractive route to improve the strength ductility product in face centered cubic (FCC) metals. However, the elementary mechanisms controlling the interaction between ...
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...
Open-pore replicated microcellular 99.99% pure aluminium is tested in tensile creep, varying the temperature from 150 to 450 degrees C, the applied stress from 0.15 to 0.5 MPa, and the relative density from 0.14 to 0.28. Tensile creep curves are of classic ...
A method is presented for the simultaneous measurement of relative grain boundary energy and all five macroscopic grain boundary degrees of freedom in leaded copper. When compared to the Wynblatt–Takashima model, results suggest a lowered boundary energy w ...
In this thesis, steric effects in the dissociative chemisorption of quantum state-prepared methane on single crystal surfaces of nickel (Ni(100) and Ni(110)) are detected and quantified for the first time. Exploiting a new, continuous-wave, high-power, sin ...
In metal matrix composites, a metal is combined with another, often nonmetallic, phase to produce a novel material having attractive engineering attributes of its own. A subject of much research in the 1980s and 1990s, this class of materials has, in the p ...
We review the state-of-the-art in computational molecular simulations for biological systems. We limit our discussion to three fields: all-atom simulations, coarse-grained models, and novel multiscale approaches. While molecular dynamics simulations are br ...
