Publications related to Average-atom interatomic potential for random alloys

Cavity Quantum Electrodynamics with strongly correlated fermions

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

EPFL2022

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Eduardo Carrascosa Casado, Robert Richter

Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) have been suggested to catalyze the formation of H-2 in certain regions of space, but it remains unclear under which circumstances this mechanism is viable given the reduced carbon backbone stabilit ...

2021

Incompleteness of Atomic Structure Representations

Michele Ceriotti, Sergey Pozdnyakov, Michael John Willatt

Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the ...

AMER PHYSICAL SOC2020

Atomistic-continuum coupling of random alloys

William Curtin, Till Junge, Shankha Nag

Random alloys are multicomponent systems where the atomic type on each lattice site is independent of the atom types on any other lattice site. The fluctuations in local atomic configurations inherent to the random alloy prevents the accurate application o ...

IOP PUBLISHING LTD2019

Thermodynamic properties of average-atom interatomic potentials for alloys

William Curtin, Wolfram Georg Nöhring

The atomistic mechanisms of deformation in multicomponent random alloys are challenging to model because of their extensive structural and compositional disorder. For embedded-atom-method interatomic potentials, a formal averaging procedure can generate an ...

Institute of Physics2016

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Daniele Dragoni

Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...

EPFL2016

Visualization of electronic density

The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-d ...

Elsevier Science Bv2015

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Eric Albert Georges Bremond, Nikolay Golubev

The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...

American Institute of Physics2014

Molecular dynamics simulations of irradiation of alpha-Fe thin films with energetic Fe ions under channeling conditions

Anna Prokhodtseva

Using molecular dynamics simulations with recent interatomic potentials developed for Fe, we have studied the defects in thin films of pure bcc Fe induced by the displacement cascade produced by Fe atoms of 50, 100, and 150 keV impinging under a channeling ...

Elsevier Science Bv2014

Quantum-statistical properties of the emission from two-level atoms embedded in coupled cavities

Paolo Schwendimann, Antonio Quattropani

The quantum-statistical properties of the radiation emitted from two coupled cavities containing one or two two-level atoms are discussed, and both configurations are compared. The results concerning stationary photon statistics, photon blocking, squeezing ...

Amer Physical Soc2012

Average-atom interatomic potential for random alloys

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Cavity Quantum Electrodynamics with strongly correlated fermions

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Incompleteness of Atomic Structure Representations

Atomistic-continuum coupling of random alloys

Thermodynamic properties of average-atom interatomic potentials for alloys

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Visualization of electronic density

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Molecular dynamics simulations of irradiation of alpha-Fe thin films with energetic Fe ions under channeling conditions

Quantum-statistical properties of the emission from two-level atoms embedded in coupled cavities

Atomistic-continuum coupling of random alloys

Visualization of electronic density

How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?

Cavity Quantum Electrodynamics with strongly correlated fermions

Incompleteness of Atomic Structure Representations

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Thermodynamic properties of average-atom interatomic potentials for alloys

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Molecular dynamics simulations of irradiation of alpha-Fe thin films with energetic Fe ions under channeling conditions

Quantum-statistical properties of the emission from two-level atoms embedded in coupled cavities