Related papers: Simulation of the electrocaloric effect based on f…
Solid-state refrigeration technology based on caloric effects are promising to replace the currently used vapor compression cycles. However, their application is restricted due to limited performances of caloric materials. Here, we have…
First-order phase transitions produce gravitational waves and primordial black holes. They always occur in field theories where symmetries are radiatively broken and masses are correspondingly generated. These theories predict a period of…
A new global analytical model of the heat dissipation process that occurs in passively-cooled embedded systems is introduced, and we explicit under what circumstances the traditional assumption that exponential cooling laws apply in such…
The ability to control electronic properties of a material by externally applied voltage is at the heart of modern electronics. In many cases, it is the so-called electric field effect that allows one to vary the carrier concentration in a…
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…
A first-principles based effective Hamiltonian is used within a molecular dynamics simulation to study the elastocaloric effect in PbTiO3. It is found that the transition temperature is a linear function of uniaxial tensile stress. Negative…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Finite temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and phonons, an additional scattering source coming from the…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
Electrophoretic deposition is a method of choice for generating coatings thanks to its ease of implementation and its ability to produce coatings of relatively large thicknesses in a single step process. While this process also benefits…
We focus on a recently experimentally realized scenario of normal-metal-insulator-superconductor tunnel junctions coupled to a superconducting resonator. We develop a first-principles theory to describe the effect of photon-assisted…
In recent years, orientationally disordered crystals, or plastic crystals, have transformed the field of solid-state cooling due to the significant latent heat and entropy changes associated with their temperature induced molecular…
We investigate with computer simulations the effect of applying an electric field on the water-to-ice transition. We use a combination of state-of-the-art simulation techniques to obtain phase boundaries and crystal growth rates (direct…
The giant electro- and elasto-caloric effects in spin chain materials are predicted. The theory is based on the exact quantum mechanical solution of the problem. It is shown that the giant jumps in the entropy and the temperature caused by…
Optically trapped nanoparticles have recently emerged as exciting candidates for tests of quantum mechanics at the macroscale and as versatile platforms for ultrasensitive metrology. Recent experiments have demonstrated parametric feedback…
Monte Carlo (MC) simulations are powerful computational tools for investigating thermodynamic behavior and validating analytical approaches in complex physical systems. Here we present ETHER (Efficient Tool for THermodynamics Exploration…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
Increasing the luminosity of relativistic hadron beams is critical for the advancement of nuclear physics. Coherent electron cooling (CEC) promises to cool such beams significantly faster than alternative methods. We present simulations of…
The temperature and electric field dependence of electronic contribution to the thermal conductivity (TC) of a granular superconductor is considered within a 3D model of inductive Josephson junction arrays. In addition to a low-temperature…
The behavior of saturated aqueous sodium chloride solutions under a constant external electric field (E) was studied by molecular dynamics (MD) simulation. Our dynamic MD simulations have indicated that the irreversible nucleation process…