Publications de Assil Bouzid | EPFL Graph Search

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

Chalcogenide glasses for innovation in applied science: fundamental issues and new insights

Carlo Massobrio, Assil Bouzid

We provide an overview of what has been accomplished by our team, since 1998, in the area of first-principles molecular dynamics (FPMD) modeling of glassy chalcogenides, a prototypical family of network-forming disordered materials. After a broad introduct ...

IOP PUBLISHING LTD2020

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

Alfredo Pasquarello, Assil Bouzid

Formation energies of C, Si, and Ge defects in beta-Ga2O3 are studied through hybrid functional calculations. The interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, but are more stable at low F ...

WILEY-V C H VERLAG GMBH2019

Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof

Alfredo Pasquarello, Assil Bouzid

Aqueous Zn-ion batteries, which are being proposed as large-scale energy storage solutions because of their unparalleled safety and cost advantage, are composed of a positive host (cathode) material, a metallic zinc anode, and a mildly acidic aqueous elect ...

2019

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Alfredo Pasquarello, Assil Bouzid, Patrick Gono

The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H2Oads and OHads adsorbates are found to arrange in a hexagonal latt ...

2019

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

Alfredo Pasquarello, Assil Bouzid

Based on constant Fermi-level molecular dynamics and a proper alignment scheme, we perform simulations of the Pt(111)/water interface under variable bias potential referenced to the standard hydrogen electrode (SHE). Our scheme yields a potential of zero c ...

2018

Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling

Alfredo Pasquarello, Assil Bouzid

2018

The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Carlo Massobrio, Assil Bouzid

Recent first-principles molecular dynamics simulations (FPMD) results on two chalcogenide glasses (glassy GeS4 and GeSe4) are revisited by accounting explicitly for van der Waals (vdW) dispersion forces. This effort is motivated by the observation that suc ...

ELSEVIER SCIENCE BV2018

Evaluating the Critical Roles of Precursor Nature and Water Content When Tailoring Magnetic Nanoparticles for Specific Applications

Carlo Massobrio, Assil Bouzid

Because of the broad range of application of iron oxide nanoparticles (NPs), the control of their size and shape on demand remains a great challenge, as these parameters are of upmost importance to provide NPs with magnetic properties tailored to the targe ...

AMER CHEMICAL SOC2018

Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

Carlo Massobrio, Assil Bouzid

The inclusion of dispersion (van der Waals, vdW) forces in first-principles modeling of disordered chalcogenides is analyzed and critically discussed in view of their impact on the atomic structure. To this purpose we considered the case of glassy GeTe4. W ...

2018

Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2

Carlo Massobrio, Assil Bouzid

Aset of structural properties of liquid GeSe2 are calculated by using first-principles molecular dynamics and including, for the first time, van derWaals dispersion forces. None of the numerous atomic-scale simulations performed in the past on this prototy ...

Amer Inst Physics2017

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

Alfredo Pasquarello, Assil Bouzid

We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any position within the band gap during the ...

American Physical Society (APS)2017

Thermal conductivity of glassy GeTe4 by first-principles molecular dynamics

Carlo Massobrio, Assil Bouzid

A transient thermal regime is achieved in glassy GeTe4 by first-principles molecular dynamics following the recently proposed ''approach-to-equilibrium'' methodology. The temporal and spatial evolution of the temperature do comply with the time-dependent s ...

Royal Soc Chemistry2017

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

Alfredo Pasquarello, Assil Bouzid

We develop a method to determine redox levels of half reactions through the use of ab initio molecular dynamics evolving at constant Fermi energy. This scheme models the effect of an electrode by controlling the charge transfer between the single-particle ...

Amer Chemical Soc2017

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Carlo Massobrio, Assil Bouzid

The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...

Amer Physical Soc2017

Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamics

Alfredo Pasquarello, Assil Bouzid

We employ constant-Fermi-level ab initio molecular dynamics to investigate defects at the InGaAs/oxide interface upon inversion. We adopt a substoichiometric amorphous model for modelling the structure at the interface and investigate the formation of defe ...

IOP Publishing Ltd2017

Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

Carlo Massobrio, Assil Bouzid

The structure of glassy GeSe9 was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independen ...

Amer Inst Physics2016