Publications de Leonid Kahle | EPFL Graph Search

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

Workflow Engineering in Materials Design within the BATTERY 2030+Project

Giovanni Pizzi, Leonid Kahle, Ivano Eligio Castelli, Sebastiaan Philippe Huber, Felix Tim Bölle, Jie Yuan

In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by ...

WILEY-V C H VERLAG GMBH2021

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Andrea Cepellotti, Boris Kozinsky, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020

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

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

Li4-xGe1-xPxO4, a Potential Solid-State Electrolyte for All-Oxide Microbatteries

Nicola Marzari, Giuliana Materzanini, Leonid Kahle

Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium-metal anodes. Here, we studied a compound in the lithium superionic conductor (LISICON) family, i.e., Li4-xGe1-xPxO4 (L ...

AMER CHEMICAL SOC2020

Modeling, understanding, and screening fast lithium-ion conductors for solid-state electrolytes

Leonid Kahle

The Li-ion batteries within the consumer electronics used in our everyday life suffer from well-known deficiencies due to the prevalent use of organic liquid electrolytes: the narrow electrochemical stability windows of the organic solvents used in these e ...

EPFL2019

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Nicola Marzari, Leonid Kahle, Boris Kozinsky, Albert Daniel Musaelian

Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...

AMER PHYSICAL SOC2019

FCC Physics Opportunities: Future Circular Collider Conceptual Design Report Volume 1

Pierluigi Bruzzone, Jan Steggemann, Elena Graverini, Jean-Michel Sallese, Thomas Rizzo, Luca Rossi, Rui Ning Wang, Fabio Avino, Xavier Buffat, Tatiana Pieloni

We review the physics opportunities of the Future Circular Collider, covering its e(+)e(-), pp, ep and heavy ion programmes. We describe the measurement capabilities of each FCC component, addressing the study of electroweak, Higgs and strong interactions, ...

2019

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

Nicola Marzari, Aris Marcolongo, Leonid Kahle

2018