Publications by 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, Leonid Kahle, Aris Marcolongo, Giuliana Materzanini

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

Sebastiaan Philippe Huber, Giovanni Pizzi, Leonid Kahle, Ivano Eligio Castelli, 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

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Andrius Merkys, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Boris Kozinsky, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

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, Leonid Kahle, Aris Marcolongo

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, Leonid Kahle, Giuliana Materzanini

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

Manuel Bauer, Luca Rossi, Thomas Rizzo, François Robert, Jean-Michel Sallese, Pierluigi Bruzzone, Benedikt Moser, Mikhail Chapochnikov, Bernhard Auchmann, Jeffrey Alan Hubbell, Nicolas Andreini, Alban Sublet, Anatole von Lilienfeld, Mathias Oleg Knecht, Yu Bai, Jorg Wenninger, Michele Cascella, Marc-Olivier Sauvain, Tatiana Pieloni, Pablo Marcelo Perez Garcia, Rui Ning Wang, Leonid Rivkin, Hua Zhang, Xavier Buffat, Mingkui Wang, Andrea Wulzer, Martin Vogel, Nathalie Sophie Adeline Serra, Sandra Aumon, Alexandra Sarabando de Carvalho, Roberto Franceschini, Karin Irmgard Löw, Lucia Jimenez Rojo, Jie Gao, Giuseppe Montenero, Marco Drewes, Craig Nowell, Peter Michael Vogel, Shourya Dutta Gupta, Jairo Camilo Quijano Perez, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,

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

Nicola Marzari, Leonid Kahle, Aris Marcolongo

2018