Related papers: Large-scale atomistic simulation of dislocation co…
Linear complexions are defect phases that form in the presence of dislocations and thus are promising for the direct control of plasticity. In this study, atomistic simulations are used to model the effect of linear complexions on…
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte-Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential…
We simulate the dislocation core structure in bcc iron using the modified Molecular Static method. A feature of this method is the application of an iterative procedure in which the atomic structure in the vicinity of the defect and the…
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a…
We present a thermodynamic description of crystal plasticity. Our formulation is based on the Langer-Bouchbinder-Lookman thermodynamic dislocation theory (TDT), which asserts the fundamental importance of an effective temperature that…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Dimension reduction procedure is the recipe to represent defects in two dimensional dislocation dynamics according to the changes in the geometrical properties of the defects triggered by different conditions such as radiation, high…
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…
The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…