Decohesion models informed by first-principles calculations: The ab initio tensile test

doi:10.1016/j.jmps.2017.07.015

Title: Decohesion models informed by first-principles calculations: The ab initio tensile test

Full Record
Other Related Research

Authors:: Enrique, Raúl A.; Van der Ven, Anton

Publication Date:: 2017-10-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1549573

Grant/Contract Number:: 103195; 10-924

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of the Mechanics and Physics of Solids

Additional Journal Information:: Journal Name: Journal of the Mechanics and Physics of Solids Journal Volume: 107 Journal Issue: C; Journal ID: ISSN 0022-5096

Publisher:: Elsevier

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Enrique, Raúl A., and Van der Ven, Anton. Decohesion models informed by first-principles calculations: The ab initio tensile test.  United Kingdom: N. p., 2017. 
        Web.  doi:10.1016/j.jmps.2017.07.015.

Copy to clipboard


                    Enrique, Raúl A., & Van der Ven, Anton. Decohesion models informed by first-principles calculations: The ab initio tensile test.  United Kingdom.  doi:10.1016/j.jmps.2017.07.015.

Copy to clipboard


                    Enrique, Raúl A., and Van der Ven, Anton. Sun .  
        "Decohesion models informed by first-principles calculations: The ab initio tensile test".  United Kingdom.  doi:10.1016/j.jmps.2017.07.015.

Copy to clipboard


                    
@article{osti_1549573,

  title        = {Decohesion models informed by first-principles calculations: The ab initio tensile test},

  author       = {Enrique, Raúl A. and Van der Ven, Anton},

  abstractNote = {},

  doi          = {10.1016/j.jmps.2017.07.015},

  journal      = {Journal of the Mechanics and Physics of Solids},

  number       = C,

  volume       = 107,

  place        = {United Kingdom},

  year         = {2017},

  month        = {10}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
DOI: 10.1016/j.jmps.2017.07.015

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 5 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Bond orders from ab initio calculations and a test of the principle of bond order conservation

Journal Article Lendvay, G - Journal of Physical Chemistry; (USA)

Bond orders and valence indexes of atoms were calculated from ab initio wave functions using the definition suggested by Mayer. Changes of these quantities were investigated under conditions occurring in chemical reactions. Calculations were performed to reveal the dependence of bond orders on bond length. The results are compared with Pauling's bond order-bond length relation. Bond orders were also calculated in triatomic metathesis reactions. Bond orders are able to describe the similarity of the transition state of reactants or products. Along the minimum-energy path the principle of conservation of bond order is valid a good approximation. The obtained correlations aremore »« less
DOI: 10.1021/j100348a011
Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene

Journal Article Morrison, Adrian F. ; Herbert, John M. - Journal of Chemical Physics
Cited by 2
DOI: 10.1063/1.4985607
High-resolution study of {sup 11}B to {sup 11}C Gamow-Teller strengths as a test case of ab initio shell-model calculations

Journal Article Fujita, Y ; Adachi, T ; Shimbara, Y ; ... - Physical Review. C, Nuclear Physics

A high energy-resolution {sup 11}B({sup 3}He,t){sup 11}C experiment was performed at 0 deg. and an intermediate incident energy of 140 MeV/nucleon for the study of precise Gamow-Teller (GT) transition strengths. Two doublet states at {approx_equal}4.5 and {approx_equal}8.4 MeV were clearly resolved with a resolution of 45 keV. The strengths are compared with a calculation using an ab initio no-core shell model, which became available for the A=11 system recently. It was found that a calculation including a three-nucleon interaction better reproduces the observed GT transition strengths.
DOI: 10.1103/PhysRevC.70.011306
Precision measurements of electromagnetic transition rates in A = 10 nuclei as a test of GFMC ab-initio shell model calculations.

Conference Lister, C J ; Physics - Int. J. Mod. Phys. E

No abstract prepared.
DOI: 10.1142/S0218301310015394
Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and Solution

Journal Article Lee, Ka Hung ; Schnupf, Udo ; Sumpter, Bobby G. ; ... - ACS Omega
Cited by 1
DOI: 10.1021/acsomega.8b02213

Similar Records