相关论文: Defect entropies and enthalpies in Barium Fluoride

Here, we investigate the following key prediction of a thermodynamical model that interrelates the defect parameters with the bulk elastic and expansivity data: for various defect processes in a given matrix material, a proportionality…

We show that the defect data parameters related to various defect processes, e.g., formation, migration, dielectric relaxation parameters, obey a universal law. In particular, the defect entropies scale with the defect enthalpies…

The brownmillerite-type barium indate (Ba$_2$In$_2$O$_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry of this material is key to understanding its ionic and…

We show that the values of the defect entropy and the defect enthalpy for the vacancy formation in diamond, have a ratio which is comparable to the one predicted by a model suggested four decades ago. This model, which interconnects the…

Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…

In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…

The stability of intrinsic point defects in Be$_{12}$X intermetallics (where X = Ti, V, Mo or W) are predicted using density functional theory simulations and discussed with respect to fusion energy applications. Schottky disorder is found…

The celebrated antiferromagnetic phase transition was realized in a most recent optical lattice experiment for 3D fermionic Hubbard model [Shao {\it et al}., Nature {\bf 632}, 267 (2024)]. Despite the great achievement, it was observed that…

The impact of point defects on thermal transport in uranium nitride (UN) is investigated using a MLIP combined with Green-Kubo (GK) and normal mode analysis (NMA) methods over 300-1500 K. In pristine UN, temperature-dependent calculations…

This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…

Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…

The high-temperature heat capacity of uranium mononitride (UN) remains uncertain due to conflicting measurements and models above ~1700 K. To assess whether intrinsic defect formation contributes to the observed superlinear behavior of…

We consider a quantum junction described by a 1+1-dimensional boundary conformal field theory (BCFT). Our analysis focuses on correlations emerging at finite temperature, achieved through the computation of entanglement measures. Our…

In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-Al alloys. We have used ab initio framework in order to…

Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…

We use high-resolution chemical potential measurements to extract the entropy of monolayer and bilayer graphene in the quantum Hall regime via the Maxwell relation $\left.\frac{d\mu}{dT}\right|_N = -\left.\frac{dS}{dN}\right|_T$. Measuring…

Building on a general variational framework for multi-fluid dynamics, we discuss finite temperature effects in superfluids. The main aim is to provide insight into the modelling of more complex finite temperature superfluid systems, like…

We measured the temperature dependent equilibrium vacancy concentration using in-situ positron annihilation spectroscopy in order to determine the enthalpy $H_\text{f}$ and entropy $S_\text{f}$ of vacancy formation in elementary fcc-La. The…

We report on a numerical experiment performed to analyze fluctuations of the entropy production in turbulent thermal convection, a physical configuration that represents here a prototypical case of an out-of-equilibrium dissipative system.…

We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…