Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations

Sun, Wei; Du, Jincheng

doi:10.1111/jace.16374

Title: Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations

Journal Article · Sun Feb 10 00:00:00 EST 2019 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.16374· OSTI ID:1749873

Sun, Wei ^[1];

^[1]

Univ. of North Texas, Denton, TX (United States)

Spinel crystal formation presents a critical issue and glass formulation in nuclear waste glass processing. In this paper, the interfacial structures of the model borosilicate nuclear waste glasses, the international simple glass (ISG), with two types of spinel crystals, namely the MgAl₂O₄ and NiFe₂O₄, were studied using classical molecular dynamics simulations with effective partial charge potentials and recently developed composition–dependent boron–related parameters. The simulation results revealed the structural features of the borosilicate nuclear waste glasses and their interfaces with the two types of spinel crystals. It was found that there exist notable structural changes of glasses close to the interfacial region, affected by the adjacent crystal structures, terms of preferential segregation and ordering of cations, as well as cation coordination numbers. Specifically, the fraction of fourfold coordinated boron (B³) in glass near the interface decreases as compared to the bulk glass. In addition, the amount of fourfold coordinated Al decreases while fivefold Al increases in the glass region close to the glass–crystal interface, which suggests indication of initial stage of crystal growth as Al adopts higher (sixfold) coordination like in the crystal as compared to majority of fourfold coordination in the glass. Furthermore, these interfacial structure changes obtained from MD simulations provide evidence of the influence of the precipitated crystals on the surrounding melt and glass and the initial stage of crystal growth.

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Research Organization:: Rutgers Univ., New Brunswick, NJ (United States)

Sponsoring Organization:: USDOE Office of Environmental Management (EM); USDOE Office of Nuclear Energy (NE), Nuclear Energy University Program (NEUP)

Grant/Contract Number:: NE0008597

OSTI ID:: 1749873

Alternate ID(s):: OSTI ID: 1496651

Journal Information:: Journal of the American Ceramic Society, Vol. 102, Issue 8; ISSN 0002-7820

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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