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5 articles related to "First Principles Molecular Dynamics"

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Articles

Original Research

Published on 02 Jun 2016

Structure and Ionic Conductivity of Li2S–P2S5 Glass Electrolytes Simulated with First-Principles Molecular Dynamics

in Electrochemical Energy Storage

Takeshi Baba
Yoshiumi Kawamura

Frontiers in Energy Research

doi 10.3389/fenrg.2016.00022

11,534 views
38 citations

Original Research

Published on 06 Jun 2022

Tracing the Anharmonicity and Superionic Phase Transition of Hydrous FeO2H

in Earth and Planetary Materials

Qingyang Hu
Mingxue Tang

Frontiers in Earth Science

doi 10.3389/feart.2022.913122

2,661 views
1 citation

Original Research

Published on 13 Jun 2019

Structure of the Intermediate Phase Glasses GeSe3 and GeSe4: The Deployment of Neutron Diffraction With Isotope Substitution

in Ceramics and Glass

Ruth F. Rowlands
Anita Zeidler
Henry E. Fischer
Philip S. Salmon

Frontiers in Materials

doi 10.3389/fmats.2019.00133

3,834 views
18 citations

Original Research

Published on 30 Mar 2016

Experimental and Computational Approaches to Interfacial Resistance in Solid-State Batteries

in Electrochemical Energy Storage

Kazunori Takada
Takahisa Ohno

Frontiers in Energy Research

doi 10.3389/fenrg.2016.00010

7,627 views
15 citations

Original Research

Published on 10 Oct 2019

Short- and Intermediate-Range Structure and Dynamics of Fe-Ni-C Liquid Under Compression

in Earth and Planetary Materials

Jianwei Wang
Bin Chen
Quentin Williams
Murli H. Manghnani

Frontiers in Earth Science

doi 10.3389/feart.2019.00258

3,417 views
12 citations