Related papers: Ab-Initio Simulation of Field Evaporation
We propose a method to directly couple molecular dynamics, finite element method and particle-in-cell techniques to simulate metal surface response to high electric fields. We use this method to simulate the evolution of a field emitting…
Even though the phenomenon of evaporation is omnipresent and has immense scientific and technological importance, the research effort to unveil its fundamentals remains inadequately low. As one particular consequence, the textbooks and…
In atom probe tomography (APT), atoms from the surface of a needle shape specimen are evaporated under a high electric field and analyzed via time of flight mass spectrometry and position sensitive detection. 3D reconstruction of the atom…
The simulations of field-evaporation processes for surface atoms on W(011) and Mo(011) surfaces are implemented using first-principles calculations based on the real-space finite-difference method. The threshold values of the external…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
The simulations of field-evaporation processes for silicon atoms on various Si(001) surfaces are implemented using the first-principles calculations based on the real-space finite-difference method. We find that the atoms which locate on…
Field evaporation in atom probe tomography (APT) includes known processes related to surface migration of atoms, such as the so-called roll-up mechanism. They lead to trajectory aberrations and artefacts on the detector. These processes are…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
In this paper, we report a numerical method for analyzing optical radiation from a two-level atom. The proposed method can consistently consider the optical emission and absorption process of an atom, and also the interaction between atoms…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…