Related papers: Effective potentials between gold nano crystals --…
The dynamics of active particles is of interest at many levels and is the focus of theoretical and experimental research. There have been many attempts to describe the dynamics of particles affected by random active forces in terms of an…
Low temperature specific heat has been measured in optimally doped and highly overdoped non-superconducting BaFe$_{2-x}$TM$_x$As$_{2}$ ($TM$ = Co and Ni) single crystals. By using the data of the overdoped samples, we successfully removed…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
In this work, the structural and magnetic properties of the gold-coated FePt nanoparticles synthesized from high-temperature solution phase are presented. The amount of gold was optimized to obtain most of the FePt particles coated. The…
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under…
The evaluation of effective potentials is critical for a range of phenomenological applications, including inflation, vacuum stability, and phase transitions. A drawback arises from the gauge-dependence of the effective potential.…
This study uses advanced numerical methods to estimate the mean force potential (PMF) between charged, polarizable colloidal particles in dense electrolytes. We observe that when the Debye screening length, $\lambda_{\mathrm{D}}$, is below…
We present a theory to study the temperature-dependent behavior of surface states in a ferromagnetic semi-infinite crystal. Our approach is based on the single-site approximation for the \emph{s-f} model. The effect of the semi-infinite…
The potential of mean force (PMF) is an effective average potential acting on an open system, renormalized due to the interaction with the surrounding thermal bath. The PMF determines the correction to the equilibrium Gibbs distribution,…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Hydrostatic pressure is a common perturbation to probe the conformations of proteins. There are two common forms of pressure dependent potentials of mean force (PMFs) derived from hydrophobic molecules available for the coarse grained…
We established a simple thermal model of the heat flow in a large crystal detector designed for a neutrinoless double beta decay experiment. The detector is composed of a CaMoO$_{4}$ crystal and a metallic magnetic calorimeter (MMC). The…
Commercially successful magnetic tunnel junction can harness the unmatched capabilities of molecular device elements by solving decade-old fabrication issues. Utilization of magnetic tunnel junction as a testbed for molecules also enables…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…
We have studied the effects of momentum dependent interactions on the single-particle properties of hot asymmetric nuclear matter. In particular, the single-particle potential of protons and neutrons as well as the symmetry potential have…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Waller Factor (DWF). We generalize this result to the crystal…
Recently, a universal relation between the thermal expansion coefficient of glasses $\alpha_g$, their glass-transition temperature Tg, and the so-called fragility index m of the corresponding supercooled liquid state was found to be valid…