Related papers: Modeling changes in atomic structure around a vaca…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…
In this paper, we developed a thermodynamically consistent approach to account for the Gibbs energy of pure metallic element with thermal vacancy over wide temperature range. Taking body centered cubic (bcc) W for a demonstration, the…
We analyse the impact of temperature on the diffusion coefficient of an inertial Brownian particle moving in a symmetric periodic potential and driven by a symmetric time-periodic force. Recent studies have revealed the low friction regime…
The hydrodynamics of crystals with vacancies is developed on the basis of local-equilibrium thermodynamics, where the chemical potential of vacancies plays a key role together with a constraint relating the concentration of vacancies to the…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
We study the influence of the atomic structure in the vicinity of voids on their growth rate anisotropy. In the first part, we model the atomic structure in the vicinity of nanovoids in Fe and W using the advanced Molecular Statics method.…
Temperature plays a crucial role in metastable phenomena, not only by contributing to determine the state (phase) of a system, but also ruling the decay probability to more stable states. Such a situation is encountered in many different…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
A two-dimensional crystal of repulsive dipolar particles is studied in the vicinity of its melting transition by using Brownian dynamics computer simulation, dynamical density functional theory and phase-field crystal modelling. A vacancy…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
Self-resonance in the atomic vibration occurs when the average wavelength of the phonon thermal vibration is equivalent or harmonic of the diameters of the atoms. It is suggested that applying pressure at temperature corresponding to the…
We theoretically analyze the efficiency of a protocol for creating mesoscopic superpositions of ion chains, described in [Phys. Rev. A 84, 063821 (2011)], as a function of the temperature of the crystal. The protocol makes use of…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
On the basis of shear modulus measurements on a Pt-based glass, we calculated temperature dependence of the defect concentration c using the Interstitialcy theory. This temperature dependence is compared with temperature dependence of the…
We present the design of a general-purpose convection chamber that produces a stable environment for studying the growth of ice crystals from water vapor in the presence of a background gas. Crystals grow in free fall inside the chamber,…
The mechanism of the vacancy ordering in metastable cubic Ge-Sb-Te (c-GST) that underlies the ultrafast phase-change dynamics and prominent thermoelectric properties remains elusive. Achieving a comprehensive understanding of the…
We present an analysis of the time evolution of self-interstitial atom and vacancy (point defect) populations in pure bcc metals under constant irradiation flux conditions. Mean-field rate equations are developed in parallel to a kinetic…
We studied the thermal effects on the behavior of incommensurate solid $^4$He at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the…