skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on June 14, 2020

Title: A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations

Abstract

A novel poly-anion Li 2 MnSiO 4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [2];  [1]; ORCiD logo [1]; ORCiD logo [3]
  1. Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China
  2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, USA
  3. Department of Physics, Virginia Commonwealth University, Richmond, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1529417
Grant/Contract Number:  
FG02-96ER45579
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Materials Chemistry A
Additional Journal Information:
Journal Name: Journal of Materials Chemistry A Journal Volume: 7 Journal Issue: 27; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, and Jena, Puru. A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations. United Kingdom: N. p., 2019. Web. doi:10.1039/C9TA03369F.
Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, & Jena, Puru. A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations. United Kingdom. doi:10.1039/C9TA03369F.
Wang, Shuo, Liu, Junyi, Qie, Yu, Gong, Sheng, Zhang, Cunzhi, Sun, Qiang, and Jena, Puru. Tue . "A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations". United Kingdom. doi:10.1039/C9TA03369F.
@article{osti_1529417,
title = {A high-pressure induced stable phase of Li 2 MnSiO 4 as an effective poly-anion cathode material from simulations},
author = {Wang, Shuo and Liu, Junyi and Qie, Yu and Gong, Sheng and Zhang, Cunzhi and Sun, Qiang and Jena, Puru},
abstractNote = {A novel poly-anion Li 2 MnSiO 4 material is predicted at high pressure using global crystal structure search combined with first-principles calculation, which shows great potentials as a high-performance cathode.},
doi = {10.1039/C9TA03369F},
journal = {Journal of Materials Chemistry A},
number = 27,
volume = 7,
place = {United Kingdom},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 14, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Modification in the electronic structure of cobalt bronze LixCoO2 and the resulting electrochemical properties
journal, October 1989


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Inorganic solid Li ion conductors: An overview
journal, June 2009


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672