Index Catalog // MDR

Description/Abstract:: Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-scale structures of complex materials, severa...
Keyword:: Classical force fields, First-principles calculations, Large-scale DFT, Molecular dynamics simulations, and Multi-component glass
Resource Type:: Article
Author:: Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, and Tsuyoshi Miyazaki
Journal:: Journal of Non-Crystalline Solids
Date Uploaded:: 05/03/2024

Description/Abstract:: MgM2O4 (M = Mn, Fe, Co) spinels, which transform into rock-salt phases on Mg incorporation, are attractive cathode materials for future M...
Keyword:: Cathode, First-principles calculations, Mg-battery, Spinel Surface, and Surface reconstruction
Resource Type:: Article
Author:: Tomoaki Kaneko, Yui Fujihara, Hiroaki Kobayashi, and Keitaro Sodeyama
Date Uploaded:: 01/02/2023
Date Modified:: 20/03/2024

Description/Abstract:: Large-scale calculation capable of handling material systems containing 100 to 1,000 times more atoms than conventional methods.
Keyword:: Computational Materials Science, Density Functional Theory, First-principles calculations, Linear-scaling method or O(N) method, and Molecular Dynamics Simulations
Resource Type:: Article
Author:: International Center for Materials Nanoarchitectonics (WPI-MANA)
Date Uploaded:: 18/12/2022
Date Modified:: 19/12/2022

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