Related papers: Simulation of the electrocaloric effect based on f…
We propose a new experimental technique for cyclic voltammetry, based on the first-order reversal curve (FORC) method for analysis of systems undergoing hysteresis. The advantages of this electrochemical FORC (EC-FORC) technique are…
Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian approximation potentials employed in large-scale simulations, often neglect the…
A major challenge in modelling interfacial processes in electrochemical (EC) devices is performing simulations at constant potential. This requires an open-boundary description of the electrons, so that they can enter and leave the…
Giant electrocaloric (EC) effect is observed in BaTiO3 multilayer thick film structure. The temperature change is as high as 4.0 oC under an applied electric field of 352 kV/cm. Most importantly, the EC effect is found to depend on the…
A quantitative discussion of nonperturbative effects for the high temperature electroweak phase transition is presented. We propose a method for the computation of the temperature dependent effective scalar potential that takes into account…
The accurate treatment of electronic effects in multi-million atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the performance of a recently…
Reliable and accurate characterization of the electrocaloric effect is necessary to understand the intrinsic properties of materials. To date, several methods have been developed to directly measure the electrocaloric effect. However, each…
Macroscale continuum mechanics simulations rely on material properties stemming from the microscale, which are normally described using phenomenological equations of state (EOS). A method is proposed for the automatic generation of…
Cyclic voltammetry (CV) is a powerful technique for characterizing electrochemical properties of electrochemical devices. During charging-discharging cycles, thermal effect has profound impact on its performance, but existing theoretical…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
As shown in our previous studies, geometrical field grading techniques such as stacked and protruding substrate designs cannot well mitigate high electric stress issue within power electronics modules. However, it was shown that a…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
This paper proposes a computationally efficient simulation strategy for cold thermal energy storage (TES) systems based on phase change material (PCM). Taking as a starting point the recent design of a TES system based on PCM, designed to…
The electrocaloric (EC) effect is calculated for Gd-substituted PMN (x = 0 to 0.1) relaxors from temperature dependent heat capacity and polarization measurements, using a thermodynamic Maxwell equation. Polarization change with temperature…
Electron transpiration cooling (ETC) offers a promising approach for thermal management of hypersonic vehicles by leveraging thermionic emission from the leading edge. While emitted electrons cool the surface, subsequent collection of…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Ferroelectrics are attractive candidate materials for environmentally friendly solid state refrigeration free of greenhouse gases. Their thermal response upon variations of external electric fields is largest in the vicinity of their phase…
We introduce a first-principles method for predicting the magnetothermal properties of solid-state materials, which we call Sampled Effective Local Field Estimation. This approach achieves over two orders of magnitude improvement in sample…
We study the impact of thermal hysteresis at the first-order structural/ferroelectric phase transitions on the electrocaloric response in bulk BaTiO$_3$ by performing molecular dynamics simulations for a first-principles-based effective…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…