Related papers: First Principles Validation of Energy Barriers in …
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
Precipitation during high temperature aging of Al-Cu alloys is analyzed by means of the integration of classical nucleation theory and phase-field simulations into a multiscale modelling approach based on well-established thermodynamics…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such values as the activation barrier are required to within 1…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
Age hardening induced by the formation of (semi)-coherent precipitate phases is crucial for the processing and final properties of the widely used Al-6000 alloys. Early stages of precipitation are particularly important from the fundamental…
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…
Kinetic Monte Carlo (KMC) is an efficient method for studying diffusion. A limiting factor to the accuracy of KMC is the number of different migration events allowed in the simulation. Each event requires its own migration energy barrier.…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
The fully two-dimensional Peierls barrier map of screw dislocations in BCC iron has been calculated using the first principles method to identify the migration path of a dislocation core. An efficient method to correct the effect of the…
Kinetics of homogeneous nucleation and growth of copper precipitates under electron irradiation of Fe_{1-x}Cu_x alloys at concentrations x from 0.06 at.% to 0.4 at.% and temperatures T from 290 to 450C is studied using the kinetic Monte…
Vacancy-mediated diffusion of an Al atom in pure Mg matrix is studied using the atomistic, on-lattice self-learning kinetic Monte Carlo (SLKMC) method. Activation barriers for vacancy-Mg and vacancy-Al atom exchange processes are calculated…
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations based on density functional theory (DFT) to predict the…
Many materials science phenomena, such as growth and self-organisation, are dominated by activated diffusion processes and occur on timescales that are well beyond the reach of standard-molecular dynamics simulations. Kinetic Monte Carlo…
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the plane-wave ultrasoft pseudopotential method, within both the…
Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…
Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo…
We present the statistical method as a direct extension of the mean first-passage time concept to the analysis of molecular dynamics simulation data of a phase transformation. According to the method, the mean first-passage time…