Development of empirical potentials for sodium borosilicate glass systems

Kieu, Le-Hai; Delaye, Jean‐Marc; Cormier, Laurent; Stolz, Claude

doi:10.1016/j.jnoncrysol.2011.05.024

Cited by 136 publications

(184 citation statements)

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“…The Delaye2011 potential [2] contains only 2-body terms. A Buckingham pair potential (given by equation 2 below) is used to model these interactions.…”

Section: Delaye2011mentioning

confidence: 99%

“…The adjustable parameters A ij , ρ ij and C ij for each ion interaction are listed in the original paper [2]. The ion charges (z i and z j ), depend upon the glass composition.…”

Section: Delaye2011mentioning

confidence: 99%

“…Three borosilicate glass (SiO 2 -B 2 O 3 ) fixed charge potentials from the literature are compared [1,2,3] and their suitability for use in simulations of radiation damage is assessed.…”

Section: Introductionmentioning

confidence: 99%

“…We investigated two potentials from J. M. Delaye's group (Delaye1996 [1] and Delaye2011 [2]) and one potential from M. Rushton (MRushton2008 [3]). The 'best' potential model was then used to determine threshold displacement energies and some typical energies barriers for atomic movement after such atomic displacements.…”

Section: Introductionmentioning

confidence: 99%

“…

AbstractThree borosilicate glass (SiO 2 -B 2 O 3 ) fixed charge potentials from the literature are compared [1,2,3] and their suitability for use in simulations of radiation damage is assessed.For a range of densities, we generate glass structures by quenching at 5 × 10 12 K/s using constant volume Molecular Dynamics. In each case, the bond lengths, mean bond angles, bulk modulus, melting point and displacement energy thresholds are calculated and where possible compared to experimental data.

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mentioning

confidence: 99%

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Borosilicate glass potentials for radiation damage simulations

Jolley

Smith

Joseph

2015

Nuclear Instruments and Methods in Physics Research Section B:

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Three borosilicate glass (SiO 2 -B 2 O 3 ) fixed charge potentials from the literature are compared [1,2,3] and their suitability for use in simulations of radiation damage is assessed.For a range of densities, we generate glass structures by quenching at 5 × 10 12 K/s using constant volume Molecular Dynamics. In each case, the bond lengths, mean bond angles, bulk modulus, melting point and displacement energy thresholds are calculated and where possible compared to experimental data. Whereas the bond lengths and mean bond angles are reasonably well predicted, we find that the potentials predict melting temperatures, bulk moduli and densities that are higher than experimental data.The displacement energy thresholds are generally lower than those for ionic crystalline materials but show a wider spread of values. However the barriers for atomic rearrangements after atoms have been displaced in the equilibrium structures are very high. This indicates that the radiation damage produced in the ballistic phase of a collision cascade is likely to persist for extended times scales in contrast to crystals where interstitials and vacancies can diffuse rapidly between successive radiation events.

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“…The Delaye2011 potential [2] contains only 2-body terms. A Buckingham pair potential (given by equation 2 below) is used to model these interactions.…”

Section: Delaye2011mentioning

confidence: 99%

“…The adjustable parameters A ij , ρ ij and C ij for each ion interaction are listed in the original paper [2]. The ion charges (z i and z j ), depend upon the glass composition.…”

Section: Delaye2011mentioning

confidence: 99%

“…Three borosilicate glass (SiO 2 -B 2 O 3 ) fixed charge potentials from the literature are compared [1,2,3] and their suitability for use in simulations of radiation damage is assessed.…”

Section: Introductionmentioning

confidence: 99%