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

Title: First-principles study of point defects under varied chemical potentials in Li4BN3H10

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1098848
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 85 Journal Issue: 17; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Farrell, David E., and Wolverton, C. First-principles study of point defects under varied chemical potentials in Li4BN3H10. United States: N. p., 2012. Web. doi:10.1103/PhysRevB.85.174102.
Farrell, David E., & Wolverton, C. First-principles study of point defects under varied chemical potentials in Li4BN3H10. United States. doi:10.1103/PhysRevB.85.174102.
Farrell, David E., and Wolverton, C. Tue . "First-principles study of point defects under varied chemical potentials in Li4BN3H10". United States. doi:10.1103/PhysRevB.85.174102.
@article{osti_1098848,
title = {First-principles study of point defects under varied chemical potentials in Li4BN3H10},
author = {Farrell, David E. and Wolverton, C.},
abstractNote = {},
doi = {10.1103/PhysRevB.85.174102},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 17,
volume = 85,
place = {United States},
year = {2012},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.85.174102

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Complex Hydrides for Hydrogen Storage
journal, October 2007

  • Orimo, Shin-ichi; Nakamori, Yuko; Eliseo, Jennifer R.
  • Chemical Reviews, Vol. 107, Issue 10
  • DOI: 10.1021/cr0501846

Projector augmented-wave method
journal, December 1994


First-principles study on lithium amide for hydrogen storage
journal, May 2005


Crystal structure and phonon instability of high-temperature β -Ca ( BH 4 ) 2
journal, March 2009


Complex Rare-Earth Aluminum Hydrides: Mechanochemical Preparation, Crystal Structure and Potential for Hydrogen Storage
journal, November 2009

  • Weidenthaler, Claudia; Pommerin, André; Felderhoff, Michael
  • Journal of the American Chemical Society, Vol. 131, Issue 46
  • DOI: 10.1021/ja9042565

Vacancy Diffusion in NaAlH 4 and Na 3 AlH 6
journal, September 2011

  • Michel, Kyle Jay; Ozoliņš, Vidvuds
  • The Journal of Physical Chemistry C, Vol. 115, Issue 43
  • DOI: 10.1021/jp203675e

First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007

  • R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C.
  • Advanced Materials, Vol. 19, Issue 20
  • DOI: 10.1002/adma.200700843

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Low-energy ordered structures of Li2Mg(NH)2
journal, October 2008

  • Ma, Zhu; Chou, M. Y.
  • Journal of Applied Physics, Vol. 104, Issue 8
  • DOI: 10.1063/1.3003067

Point-defect-mediated dehydrogenation of AlH3
journal, November 2010

  • Ismer, Lars; Janotti, Anderson; Van de Walle, Chris G.
  • Applied Physics Letters, Vol. 97, Issue 20
  • DOI: 10.1063/1.3518475

Hydrogen Desorption Behavior of Nickel-Chloride-Catalyzed Stoichiometric Li 4 BN 3 H 10
journal, May 2009

  • Pinkerton, F. E.; Meyer, M. S.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 25
  • DOI: 10.1021/jp810208k

Equilibrium structure and Ti-catalyzed H2 desorption in NaAlH4 nanoparticles from density functional theory
journal, January 2006

  • Vegge, Tejs
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 42
  • DOI: 10.1039/b605079d

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Electronic structure and energetics of the quaternary hydride Li4BN3H10
journal, June 2006

  • Herbst, J. F.; Hector, L. G.
  • Applied Physics Letters, Vol. 88, Issue 23
  • DOI: 10.1063/1.2210083

On the Composition and Crystal Structure of the New Quaternary Hydride Phase Li 4 BN 3 H 10
journal, February 2006

  • Filinchuk, Yaroslav E.; Yvon, Klaus; Meisner, Gregory P.
  • Inorganic Chemistry, Vol. 45, Issue 4
  • DOI: 10.1021/ic0518226

van der Waals interactions in the ground state of Mg(BH 4 ) 2 from density functional theory
journal, June 2011


Determination of the Phase Behavior of (LiNH 2 ) c (LiBH 4 ) 1− c Quaternary Hydrides through in Situ X-ray Diffraction
journal, September 2009

  • Singer, Jonathan P.; Meyer, Martin S.; Speer, Richard M.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 43
  • DOI: 10.1021/jp905970h

Prediction of a Ca(BH 4 )(NH 2 ) quaternary hydrogen storage compound from first-principles calculations
journal, October 2011


Stability of the hydrogen-storage compound Li 6 Mg(NH) 4 from first principles
journal, January 2011


First-principles molecular dynamics study of the structure and dynamic behavior of liquid Li 4 BN 3 H 10
journal, December 2009


Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure
journal, December 2001


Structural Stability of Complex Hydrides: L i B H 4 Revisited
journal, September 2004


Reaction energetics and crystal structure of Li 4 BN 3 H 10 from first principles
journal, January 2007


Titanium and native defects in LiBH 4 and NaAlH 4
journal, October 2008


Crystal structure analysis of novel complex hydrides formed by the combination of LiBH4 and LiNH2
journal, February 2006


First-Principles Prediction of a Ground State Crystal Structure of Magnesium Borohydride
journal, March 2008


Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures
journal, February 2007


The U.S. Department of Energy's National Hydrogen Storage Project: Progress towards meeting hydrogen-powered vehicle requirements
journal, February 2007


Native Defect Concentrations in NaAlH 4 and Na 3 AlH 6
journal, October 2011

  • Michel, Kyle Jay; Ozoliņš, Vidvuds
  • The Journal of Physical Chemistry C, Vol. 115, Issue 43
  • DOI: 10.1021/jp203672u

First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

  • Van de Walle, Chris G.; Neugebauer, Jörg
  • Journal of Applied Physics, Vol. 95, Issue 8
  • DOI: 10.1063/1.1682673

LiSc(BH 4 ) 4 as a Hydrogen Storage Material: Multinuclear High-Resolution Solid-State NMR and First-Principles Density Functional Theory Studies
journal, May 2009

  • Kim, Chul; Hwang, Son-Jong; Bowman, Robert C.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 22
  • DOI: 10.1021/jp9011685

Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage
journal, January 2007

  • Alapati, Sudhakar V.; Karl Johnson, J.; Sholl, David S.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 12
  • DOI: 10.1039/b617927d

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Crystal structure change in the dehydrogenation process of the Li–Mg–N–H system
journal, July 2011


Alkali and Alkaline-Earth Metal Amidoboranes: Structure, Crystal Chemistry, and Hydrogen Storage Properties
journal, November 2008

  • Wu, Hui; Zhou, Wei; Yildirim, Taner
  • Journal of the American Chemical Society, Vol. 130, Issue 44
  • DOI: 10.1021/ja806243f

Synthesis and crystal structure of Li4BH4(NH2)3
journal, January 2006

  • Chater, Philip A.; David, William I. F.; Johnson, Simon R.
  • Chemical Communications, Issue 23
  • DOI: 10.1039/b518243c

Role of charged defects and impurities in kinetics of hydrogen storage materials: A first-principles study
journal, December 2007


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


Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics
journal, January 2011

  • Kim, Ki Chul; Kulkarni, Anant D.; Johnson, J. Karl
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 15
  • DOI: 10.1039/c0cp02950e

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


Hydrogen Desorption Exceeding Ten Weight Percent from the New Quaternary Hydride Li 3 BN 2 H 8
journal, January 2005

  • Pinkerton, Frederick E.; Meisner, Gregory P.; Meyer, Martin S.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 1
  • DOI: 10.1021/jp0455475

First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System
journal, January 2009

  • Ozolins, V.; Majzoub, E. H.; Wolverton, C.
  • Journal of the American Chemical Society, Vol. 131, Issue 1
  • DOI: 10.1021/ja8066429

Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH 3 NH 3 by Neutron Diffraction
journal, July 1999

  • Klooster, Wim T.; Koetzle, Thomas F.; Siegbahn, Per E. M.
  • Journal of the American Chemical Society, Vol. 121, Issue 27
  • DOI: 10.1021/ja9825332

Discovery of novel hydrogen storage materials: an atomic scale computational approach
journal, January 2008


Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials
journal, January 2009

  • Shevlin, S. A.; Guo, Z. X.
  • Chem. Soc. Rev., Vol. 38, Issue 1
  • DOI: 10.1039/b815553b

Site Substitution of Ti in NaAlH 4 and Na 3 AlH 6
journal, October 2011

  • Michel, Kyle Jay; Ozoliņš, Vidvuds
  • The Journal of Physical Chemistry C, Vol. 115, Issue 43
  • DOI: 10.1021/jp203673s

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992


Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study
journal, December 2009


Effective interactions between the N H bond orientations in lithium imide and a proposed ground-state structure
journal, October 2006


Ammonia dynamics in magnesium ammine from DFT and neutron scattering
journal, January 2010

  • Tekin, Adem; Hummelshøj, Jens S.; Jacobsen, Hjalte S.
  • Energy & Environmental Science, Vol. 3, Issue 4
  • DOI: 10.1039/b921442a

First-principles prediction of high-capacity, thermodynamically reversible hydrogen storage reactions based on (NH 4 ) 2 B 12 H 12
journal, February 2011


Structures and Crystal Chemistry of Li 2 BNH 6 and Li 4 BN 3 H 10
journal, February 2008

  • Wu, Hui; Zhou, Wei; Udovic, Terrence J.
  • Chemistry of Materials, Vol. 20, Issue 4
  • DOI: 10.1021/cm703315e

First-Principles Characterization of Amorphous Phases of MB 12 H 12 , M = Mg, Ca
journal, August 2010

  • Kulkarni, Anant D.; Wang, Lin-Lin; Johnson, Duane D.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 34
  • DOI: 10.1021/jp101326g

Theoretical prediction of low-energy crystal structures and hydrogen storage energetics in Li 2 N H
journal, June 2006


Theoretical prediction of different decomposition paths for Ca ( BH 4 ) 2 and Mg ( BH 4 ) 2
journal, November 2010


Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
journal, April 2004


Vacancy-mediated dehydrogenation of sodium alanate
journal, February 2008

  • Gunaydin, H.; Houk, K. N.; Ozolins, V.
  • Proceedings of the National Academy of Sciences, Vol. 105, Issue 10
  • DOI: 10.1073/pnas.0709224105

Hydrogen Rotational and Translational Diffusion in Calcium Borohydride from Quasielastic Neutron Scattering and DFT Calculations
journal, November 2010

  • Blanchard, D.; Riktor, M. D.; Maronsson, J. B.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 47
  • DOI: 10.1021/jp107281v