Effects of water on the mechanical properties of silica glass using molecular dynamics

Mei, Hai; Yang, Yongjian; van Duin, Adri C. T.; Sinnott, Susan B.; Mauro, John C.; Liu, Lisheng; Fu, Zhengyi

doi:10.1016/j.actamat.2019.07.049

Title: Effects of water on the mechanical properties of silica glass using molecular dynamics

Journal Article · 30 July 2019 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2019.07.049 · OSTI ID:1597291

Mei, Hai ^[1]; Yang, Yongjian ^[2]; van Duin, Adri C. T. ^[2]; Sinnott, Susan B. ^[2];

^[2];

^[3]; Fu, Zhengyi ^[3]

Wuhan Univ. of Technology (China); Pennsylvania State Univ., University Park, PA (United States)
Pennsylvania State Univ., University Park, PA (United States)
Wuhan Univ. of Technology (China)

Understanding the effects of water on the mechanical properties of silica glass is important for many applications of silicate glasses. In this study, the effects of water on both elastic and plastic properties of pure silica glass are investigated. The introduction of molecular water leads to an increase of Young's modulus of silica glass at low water content, while hydroxyl exhibits an opposite effect. Although hydroxyl groups decrease both strength and fracture toughness of the glass via destructing the silica network connectivity, molecular water undermines these properties by effectively driving the silica network to a “strained” configuration in absence of external stress. The water effect can be characterized in terms of the change of Si-O bond length and Si-O-Si bond angle. The plateau in the stress-strain curves of silica with the existence of molecular water in compact tension is associated with the Si-O bond breaking followed by formation of silanol groups. Furthermore, the introduction of molecular water lowers the critical tensile stress where the plateau occurs.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE); Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: SC0019285; DMR-1609107

OSTI ID:: 1597291

Alternate ID(s):: OSTI ID: 1565982

Journal Information:: Acta Materialia, Vol. 178, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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