Related papers: Finite-temperature grain boundary properties from …
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
Using the quantum Hamiltonian for a gravitational system with boundary, we find the partition function and derive the resulting thermodynamics. The Hamiltonian is the boundary term required by functional differentiability of the action for…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…
Semiclassical Gaussian approximations to the Boltzmann operator have become an important tool for the investigation of thermodynamic properties of clusters of atoms at low temperatures. Usually, numerically expensive thawed Gaussian…
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
We present a new computational framework combining coarse-graining techniques with bootstrap methods to study quantum many-body systems. The method efficiently computes rigorous upper and lower bounds on both zero- and finite-temperature…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Grain growth (GG), driven by grain boundary (GB) migration, is a fundamental mechanism of microstructural evolution in polycrystalline materials. GB migration is frequently accompanied by a relative shear displacement of grains meeting at…
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-body electronic structure methods scale as a high-order…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and…
We adopt the GW approximation and random phase approximation to study finite temperature effects on the inelastic mean free path and quasiparticle lifetime by directly calculating the imaginary part of the finite temperature self-energy…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
The self-consistent quasiparticle model has been successful in studying QCD thermodynamics. In this model, the medium effects are taken into account by considering quarks and gluons as quasiparticles with temperature-dependent masses which…
The study of nuclei at finite temperature is of immense interest for many areas of nuclear astrophysics and nuclear-reaction science. A variety of ab initio methods are now available for computing the properties of nuclei from interactions…
Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the density matrix evolution, statistical averaging of initial…
We use gauge/gravity duality to study the thermodynamics of a generic almost conformal theory, specified by its beta function. Three different phases are identified, a high temperature phase of massless partons, an intermediate…
We discuss the asymptotic properties of quantum states density for fundamental $p-$branes which can yield a microscopic interpretation of the thermodynamic quantities in M-theory. The matching of BPS part of spectrum for superstring and…
The geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time path integral molecular dynamics (PIMD) based on the…