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

Title: First‐principles study in an inter‐granular glassy film model of silicon nitride

Authors:
ORCiD logo [1];  [2];  [1];  [1];  [3];  [4]
  1. Department of Physics and Astronomy University of Missouri‐Kansas City Kansas City Missouri
  2. Department of Adaptive Machine Systems Osaka University Suita Osaka Japan, Japan Fine Ceramics Center Atsuta Nagoya Japan
  3. Japan Fine Ceramics Center Atsuta Nagoya Japan, Institute of Engineering Innovation University of Tokyo Bunkyo Tokyo Japan
  4. Japan Fine Ceramics Center Atsuta Nagoya Japan, Department of Materials Science and Engineering Kyoto University Kyoto Japan
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1429527
Grant/Contract Number:  
DE‐FG0284DR45170; DE‐AC03‐76SF00098
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Name: Journal of the American Ceramic Society Journal Volume: 101 Journal Issue: 7; Journal ID: ISSN 0002-7820
Publisher:
Wiley-Blackwell
Country of Publication:
United States
Language:
English

Citation Formats

Ching, Wai‐Yim, Yoshiya, Masato, Adhikari, Puja, Rulis, Paul, Ikuhara, Yuichi, and Tanaka, Isao. First‐principles study in an inter‐granular glassy film model of silicon nitride. United States: N. p., 2018. Web. doi:10.1111/jace.15538.
Ching, Wai‐Yim, Yoshiya, Masato, Adhikari, Puja, Rulis, Paul, Ikuhara, Yuichi, & Tanaka, Isao. First‐principles study in an inter‐granular glassy film model of silicon nitride. United States. doi:10.1111/jace.15538.
Ching, Wai‐Yim, Yoshiya, Masato, Adhikari, Puja, Rulis, Paul, Ikuhara, Yuichi, and Tanaka, Isao. Sun . "First‐principles study in an inter‐granular glassy film model of silicon nitride". United States. doi:10.1111/jace.15538.
@article{osti_1429527,
title = {First‐principles study in an inter‐granular glassy film model of silicon nitride},
author = {Ching, Wai‐Yim and Yoshiya, Masato and Adhikari, Puja and Rulis, Paul and Ikuhara, Yuichi and Tanaka, Isao},
abstractNote = {},
doi = {10.1111/jace.15538},
journal = {Journal of the American Ceramic Society},
number = 7,
volume = 101,
place = {United States},
year = {2018},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1111/jace.15538

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Grain Boundary Strengthening in Alumina by Rare Earth Impurities
journal, January 2006


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

Atomic-scale imaging of individual dopant atoms in a buried interface
journal, June 2009

  • Shibata, N.; Findlay, S. D.; Azuma, S.
  • Nature Materials, Vol. 8, Issue 8
  • DOI: 10.1038/nmat2486

Extraordinary Plasticity of Ductile Bulk Metallic Glasses
journal, June 2006


A genomic approach to the stability, elastic, and electronic properties of the MAX phases: A genomic approach to stability and properties of the MAX phases
journal, June 2014

  • Aryal, Sitaram; Sakidja, Ridwan; Barsoum, Michel W.
  • physica status solidi (b), Vol. 251, Issue 8
  • DOI: 10.1002/pssb.201451226

Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Z r 41.2 T i 13.8 C u 12.5 N i 10 B e 22.5
journal, October 2016


Silicon Nitride for High-Temperature Applications: Silicon Nitride for High-Temperature Applications
journal, June 2010


Theoretical Study on the Chemistry of Intergranular Glassy Film in Si3N4-SiO2 Ceramics
journal, January 2002


Studies in Molecular Dynamics. I. General Method
journal, August 1959

  • Alder, B. J.; Wainwright, T. E.
  • The Journal of Chemical Physics, Vol. 31, Issue 2
  • DOI: 10.1063/1.1730376

Implication of the solvent effect, metal ions and topology in the electronic structure and hydrogen bonding of human telomeric G-quadruplex DNA
journal, January 2016

  • Poudel, Lokendra; Steinmetz, Nicole F.; French, Roger H.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 31
  • DOI: 10.1039/C6CP04357G

Impurity-Enhanced Intergranular Cavity Formation in Silicon Nitride at High Temperatures
journal, April 1991


Direct observation of intergranular cracks in sintered silicon nitride
journal, September 2004


Ab initio calculations of strain fields and failure patterns in silicon nitride intergranular glassy films
journal, September 2007


Solubility of Si3N4 in Liquid SiO2
journal, January 2002


Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite
journal, December 2017

  • Poudel, Lokendra; Tamerler, Candan; Misra, Anil
  • The Journal of Physical Chemistry C, Vol. 121, Issue 51
  • DOI: 10.1021/acs.jpcc.7b10004

Charge distribution and hydrogen bonding of a collagen α 2 -chain in vacuum, hydrated, neutral, and charged structural models : Charge Distribution and HB of a Collagen α
journal, February 2016

  • Eifler, Jay; Podgornik, Rudi; Steinmetz, Nicole F.
  • International Journal of Quantum Chemistry, Vol. 116, Issue 9
  • DOI: 10.1002/qua.25089

Electronic structures and physical properties of Na 2 O doped silicate glass
journal, June 2017

  • Baral, Khagendra; Ching, Wai-Yim
  • Journal of Applied Physics, Vol. 121, Issue 24
  • DOI: 10.1063/1.4987033

Composition and chemical width of ultrathin amorphous films at grain boundaries in silicon nitride
journal, February 1998

  • Gu, H.; Cannon, R. M.; Rühle, M.
  • Journal of Materials Research, Vol. 13, Issue 2
  • DOI: 10.1557/JMR.1998.0050

Electronic Structure and Partial Charge Distribution of Doxorubicin in Different Molecular Environments
journal, February 2015

  • Poudel, Lokendra; Wen, Amy M.; French , Roger H.
  • ChemPhysChem, Vol. 16, Issue 7
  • DOI: 10.1002/cphc.201402893

Trillion-Atom Molecular Dynamics Becomes a Reality
journal, September 2008

  • Germann, Timothy C.; Kadau, Kai
  • International Journal of Modern Physics C, Vol. 19, Issue 09
  • DOI: 10.1142/S0129183108012911

Impact of Hydrogen Bonding in the Binding Site between Capsid Protein and MS2 Bacteriophage ssRNA
journal, June 2017

  • Poudel, Lokendra; Twarock, Reidun; Steinmetz, Nicole F.
  • The Journal of Physical Chemistry B, Vol. 121, Issue 26
  • DOI: 10.1021/acs.jpcb.7b02569

Equation of State Calculations by Fast Computing Machines
journal, June 1953

  • Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N.
  • The Journal of Chemical Physics, Vol. 21, Issue 6
  • DOI: 10.1063/1.1699114

Homogeneous nucleation and microstructure evolution in million-atom molecular dynamics simulation
journal, August 2015

  • Shibuta, Yasushi; Oguchi, Kanae; Takaki, Tomohiro
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep13534

Energetical role of modeled intergranular glassy film in Si3N4–SiO2 ceramics
journal, December 2000


Ab initio modeling of clean and Y-doped grain boundaries in alumina and intergranular glassy films (IGF) in β-Si3N4
journal, July 2006


Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

  • Mulliken, R. S.
  • The Journal of Chemical Physics, Vol. 23, Issue 10
  • DOI: 10.1063/1.1740588

Calcium Concentration Dependence of the Intergranular Film Thickness in Silicon Nitride
journal, April 1994


Observation of rare-earth segregation in silicon nitride ceramics at subnanometre dimensions
journal, April 2004

  • Shibata, Naoya; Pennycook, Stephen J.; Gosnell, Tim R.
  • Nature, Vol. 428, Issue 6984
  • DOI: 10.1038/nature02410

Ab initio tensile experiment on a model of an intergranular glassy film in β-Si3N4 with prismatic surfaces
journal, February 2009

  • Ching, W. Y.; Rulis, Paul; Ouyang, Lizhi
  • Applied Physics Letters, Vol. 94, Issue 5
  • DOI: 10.1063/1.3079800

Structure and properties of hydrogrossular mineral series
journal, June 2017

  • Adhikari, Puja; Dharmawardhana, Chamila C.; Ching, Wai-Yim
  • Journal of the American Ceramic Society, Vol. 100, Issue 9
  • DOI: 10.1111/jace.14970

Electronic structure and optical properties of amorphous GeO2 in comparison to amorphous SiO2
journal, November 2015


A pseudobond approach to combining quantum mechanical and molecular mechanical methods
journal, January 1999

  • Zhang, Yingkai; Lee, Tai-Sung; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 110, Issue 1
  • DOI: 10.1063/1.478083

Inter-granular glassy phases in the low-CaO-doped HIPed Si 3 N 4 ceramics: a review
journal, January 2010

  • Gu, Hui; Tanaka, Isao; Cannon, Rowland M.
  • International Journal of Materials Research, Vol. 101, Issue 1
  • DOI: 10.3139/146.110242

Theoretical study on the structure and energetics of intergranular glassy film in Si 3 N 4 -SiO 2 ceramics
journal, January 2010

  • Yoshiya, Masato; Tanaka, Isao; Adachi, Hirohiko
  • International Journal of Materials Research, Vol. 101, Issue 1
  • DOI: 10.3139/146.110240

Theoretical Studies of the Electronic Properties of Ceramic Materials
journal, November 1990


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


Ab initio simulation of elastic and mechanical properties of Zn- and Mg-doped hydroxyapatite (HAP)
journal, July 2015

  • Aryal, Sitaram; Matsunaga, Katsuyuki; Ching, Wai-Yim
  • Journal of the Mechanical Behavior of Biomedical Materials, Vol. 47
  • DOI: 10.1016/j.jmbbm.2015.03.018

Interpretation of Si-L2,3 Edge Electron Energy Loss Near Edge Structures (ELNES) from Intergranular Glassy Film of Si3N4 Ceramics
journal, November 1999


Molecular Dynamics Study of Na-Si-O-N Oxynitride Glasses
journal, May 1993


The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology
journal, June 2017

  • Poudel, Lokendra; Podgornik, Rudolf; Ching, Wai-Yim
  • The Journal of Physical Chemistry A, Vol. 121, Issue 24
  • DOI: 10.1021/acs.jpca.7b04061

Effect of Thickness of the Intergranular Film on Fracture in Si 3 N 4
journal, January 2009


Hot Isostatic Press Sintering and Properties of Silicon Nitride without Additives
journal, September 1989


Structure and Chemistry of Interfaces in Si3N4 Ceramics Studied by Transmission Electron Microscopy
journal, January 1997

  • Kleebe, Hans-Joachim
  • Journal of the Ceramic Society of Japan, Vol. 105, Issue 1222
  • DOI: 10.2109/jcersj.105.453

Structure and Electronic Properties of a Continuous Random Network Model of an Amorphous Zeolitic Imidazolate Framework (a-ZIF)
journal, July 2016

  • Adhikari, Puja; Xiong, Mo; Li, Neng
  • The Journal of Physical Chemistry C, Vol. 120, Issue 28
  • DOI: 10.1021/acs.jpcc.6b06337

Structural, electronic and optical properties of a large random network model of amorphous SiO2 glass
journal, January 2014


Intergranular glassy films: An overview
journal, April 2006

  • Subramaniam, Anandh; Koch, Christoph T.; Cannon, Rowland M.
  • Materials Science and Engineering: A, Vol. 422, Issue 1-2
  • DOI: 10.1016/j.msea.2006.01.004

Elastic and electronic properties of Ti2Al(C N1−) solid solutions
journal, October 2015


Microstructural Design of Silicon Nitride with Improved Fracture Toughness: I, Effects of Grain Shape and Size
journal, November 1998


On the Equilibrium Thickness of Intergranular Glass Phases in Ceramic Materials
journal, January 1987