相关论文: Point defect dynamics in bcc metals
The evolution of point defect concentrations under irradiation is controlled by their diffusion properties, and by their formation and elimination mechanisms. The latter include the mutual recombination of vacancies and interstitials, and…
A study of the self-organization of vacancy clusters in irradiated materials is presented. Using a continuum stochastic model we take into account dynamics of point defects and their sinks with elastic interactions of vacancies. Dynamics of…
We have created an innovative natural thermostat algorithm to mimic the direct impact of temperature on interatomic distances in both a perfect crystal and a system containing a vacancy. Unlike previous research, our findings demonstrate…
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…
We present molecular dynamics simulations of the homogeneous (mechanical) melting transition of a bcc metal, vanadium. We study both the nominally perfect crystal as well as one that includes point defects. According to the Born criterion,…
We study the topological configurations and dynamics of individual point defect vacancies and interstitials in a two-dimensional colloidal crystal. Our Brownian dynamics simulations show that the diffusion mechanism for vacancy defects…
We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…
Charged colloidal particles - both on the nano and micron scales - have been instrumental in enhancing our understanding of both atomic and colloidal crystals. These systems can be straightforwardly realized in the lab, and tuned to…
Due to the relatively low formation energies and highly mobile characteristics of atomic vacancies in phosphorene, understanding their evolutions becomes crucial for its structural integrity, chemical activities and applications. Herein, by…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
We consider the dynamics of pattern formation in a system of point defects under sustained irradiation within the framework of the rate theory. In our study we generalize the standard approach taking into account a production of defects by…
Voids develop in crystalline materials under energetic particle irradiation, as in nuclear reactors. Understanding the underlying mechanisms of void nucleation and growth is of utmost importance as it leads to dimensional instability of the…
Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
An atomistically informed mean field cluster dynamics model has been presented to investigate the nucleation and growth of defect loops in irradiated {\alpha}-U. TEM analysis of neutron irradiated {\alpha}-U shows the evolution of SIA and…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
We analyze point defect bulk and surface diffusion near the crystal-vacuum interface and show that bulk diffusion is altered by atomic reactions at the surface-vacuum boundary. A new atomic mechanism for point defect generation and…
A massively parallel method to build large transition rate matrices from temperature accelerated molecular dynamics trajectories is presented. Bayesian Markov model analysis is used to estimate the expected residence time in the known state…
Utilizing an atomistic computational model which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave…
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement fields of the defect obtained numerically with the…