Publications de Aris Marcolongo

High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

Nicola Marzari, Giuliana Materzanini, Aris Marcolongo, Leonid Kahle

We highlight fast Li-ion diffusion in hypothetical tetragonal Li10GeP2O12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li10GeP2S12 (LGPS). We use extended Car-Parrinello molecular dynamics i ...

AMER PHYSICAL SOC2021

The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study

Nicola Marzari, Leonid Kahle, Aris Marcolongo, Xi Cheng

We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of similar to 0.29 eV and a high ionic conductivity of 5.7 x 10(-4) S cm(-1) at room temperature (30 ...

ELSEVIER2020

Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials

Aris Marcolongo, Matthieu Gilles Mottet

Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts utilizing liquid electrolyte. To unleash the full potential of ASSBs, SSE ma ...

Royal Society of Chemistry2020

High-throughput computational screening for solid-state Li-ion conductors

Nicola Marzari, Aris Marcolongo, Leonid Kahle

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 140 ...

ROYAL SOC CHEMISTRY2020

Modeling lithium-ion solid-state electrolytes with a pinball model

Nicola Marzari, Aris Marcolongo, Leonid Kahle

2018

Accurate thermal conductivities from optimally short molecular dynamics simulations

Aris Marcolongo, Loris Ercole

The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art quantum simulat ...

Nature Research2017

Enhanced Proton Conductivity in Y-Doped BaZrO3 via Strain Engineering

Nicola Marzari, Aris Marcolongo, Alexander Wokaun

The effects of stress-induced lattice distortions (strain) on the conductivity of Y-doped BaZrO3, a high-temperature proton conductor with key technological applications for sustainable electrochemical energy conversion, are studied. Highly ordered epitaxi ...

2017

Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes

Nicola Marzari, Aris Marcolongo

A microscopic understanding of fast ionic transport is fundamental to design novel solid-state electrolytes. We address the role of correlations in these systems and study in detail the tracer and charge diffusion coefficients, deriving a novel inequality ...

Amer Physical Soc2017

Gauge Invariance of Thermal Transport Coefficients

Aris Marcolongo, Loris Ercole, Paolo Umari

Thermal transport coefficients are independent of the specific microscopic expression for the energy density and current from which they can be derived through the Green-Kubo formula. We discuss this independence in terms of a kind of gauge invariance resu ...

Springer/Plenum Publishers2016