Strain-induced formation of surface defects in amorphous silica: A theoretical prediction

Gyeong S. Hwang, Chin Lung Kuo, Sangheon Lee

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21 Scopus citations


We present a prediction for the formation of surface defects in a thin amorphous silica layer during relaxation of externally imposed stresses and strains, based on extensive ab initio molecular dynamics calculations. Our calculations show that the application of a biaxial compressive stress leads to the creation of edge-sharing tetrahedron and/or silanone defects at the silica surface, which turns out to facilitate strain relief with irreversible structural changes in the silica layer. We also discuss a possible correlation between the predicted formation of surface defects and the observed enhanced surface reactivity of amorphous silica under compressive strain conditions.

Original languageEnglish
Article number076104
JournalPhysical Review Letters
Issue number7
StatePublished - 28 Feb 2008


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