Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations

Deng, Lu; Lu, Xiaonan; Vienna, John D.; Du, Jincheng; Du, Jincheng

doi:10.1016/j.jnoncrysol.2021.121223

Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations

Journal Article · 31 December 2021 · Journal of Non-crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2021.121223· OSTI ID:1830220

Deng, Lu ^[1]; ^[2]; Vienna, John D. ^[2]; Du, Jincheng ^[1]; Du, Jincheng ^[1]

University of North Texas
BATTELLE (PACIFIC NW LAB)

Vanadium-containing multi-component glasses have been found with widely interests in various applications. However, the complex compositions, thus structures, lead to the challenges in experiments to understand the structural origin of the property change of these glasses. In this work, we developed compatible vanadium-related parameters for a widely used pair wise potential set to enable the simulations of the vanadium-containing multi-component glasses. Various crystal structures and glass compositions (with vanadium in different oxidation states) have been tested using the newly developed parameters, and structural information of cell parameters, pair distribution function, estimated bond distance, and coordination number have been obtained. The results are in good agreement with available experimental data, which indicates the new vanadium parameters can be used to simulate the vanadium-containing multi-component glasses and thus help study those applications with wide interests.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1830220

Report Number(s):: PNNL-SA-165363

Journal Information:: Journal of Non-crystalline Solids, Journal Name: Journal of Non-crystalline Solids Vol. 575

Country of Publication:: United States

Language:: English

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