Unified cluster expansion method applied to the configurational thermodynamics of cubic Ti1-xAlxN

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Context. The Euclid mission of the European Space Agency will perform a survey of weak lensing cosmic shear and galaxy clustering in order to constrain cosmological models and fundamental physics. Aims. We expand and adjust the mock Euclid likelihoods of t ...

Context. The cosmological surveys that are planned for the current decade will provide us with unparalleled observations of the distribution of galaxies on cosmic scales, by means of which we can probe the underlying large-scale structure (LSS) of the Univ ...

Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Colloids self-organize into icosahedral clusters composed of a Mackay core and an anti-Mackay shell under spherical confinement to minimize the free energy. This study explores the variation of surface arrangements of colloids in icosahedral clusters, focu ...

We analyse the full shape of anisotropic clustering measurements from the extended Baryon Oscillation Spectroscopic Survey quasar sample together with the combined galaxy sample from the Baryon Oscillation Spectroscopic Survey. We obtain constraints on the ...

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

Using the corner-transfer matrix renormalization group to contract the tensor network that describes its partition function, we investigate the nature of the phase transitions of the hard-square model, one of the exactly solved models of statistical physic ...

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

The body-centered cubic (bcc) polymorph of NaCB11H12 has been stabilized at room temperature by highenergy mechanical milling. Temperature-dependent electrochemical impedance spectroscopy shows an optimum at 45-min milling time, leading to an rt conductivi ...

Life is a non-equilibrium phenomenon. Owing to their high free energy content, the macromolecules of life tend to spontaneously react with ambient oxygen and water and turn into more stable inorganic molecules. A similar thermodynamic picture applies to th ...

We develop random graph models where graphs are generated by connecting not only pairs of vertices by edges, but also larger subsets of vertices by copies of small atomic subgraphs of arbitrary topology. This allows for the generation of graphs with extens ...

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular envir ...

The Renyi entanglement entropy in quantum many-body systems can be viewed as the difference in free energy between partition functions with different trace topologies. We introduce an external field lambda that controls the partition function topology, all ...

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

We consider a general discrete state-space system with both unidirectional and bidirectional links. In contrast to bidirectional links, there is no reverse transition along the unidirectional links Herein, we first compute the statistical length and the th ...

Unified cluster expansion method applied to the configurational thermodynamics of cubic Ti1-xAlxN

Chat with Graph Search

Euclid: Validation of the MontePython forecasting tools

XXXIV. The effect of linear redshift-space distortions in photometric galaxy clustering and its cross-correlation with cosmic shear

First-principles thermodynamics of precipitation in aluminum-containing refractory alloys

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Influence of Sphericity on Surface Termination of Icosahedral Colloidal Clusters

Beyond - ?CDM constraints from the full shape clustering measurements from BOSS and eBOSS

A complete description of thermodynamic stabilities of molecular crystals

Predicting hot-electron free energies from ground-state data

Experimental Method to Distinguish between a Solution and a Suspension

Tensor network investigation of the hard-square model

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Transferable machine-learning models of complex materials: the case of GaAs

Enhanced Room-Temperature Ionic Conductivity of NaCB11H12 via High-Energy Mechanical Milling

Repair or Degrade: the Thermodynamic Dilemma of Cellular Protein Quality-Control

Atomic subgraphs and the statistical mechanics of networks

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Entanglement Entropy from Nonequilibrium Work

Nuclear Quantum Effects: Fast and Accurate

Tighter thermodynamic bound on the speed limit in systems with unidirectional transitions