Journal
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
Volume 105, Issue 6, Pages 3986-4008Publisher
WILEY
DOI: 10.1111/jace.18391
Keywords
bioactive glass; bioactive coating; borosilicate glasses; composition design; molecular dynamics simulations; structure-property relation; thermal properties
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Funding
- U.S. National Science Foundation [1662288]
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This study uses molecular dynamics simulations and a material genome approach to investigate the effects of composition and structure on key properties of bioactive glass coatings, providing valuable insights for future design.
Bioactive glass coatings can improve the osteo integration of metallic implants with the host tissue, thereby increasing their lifespan and overall success rate. However, complex composition-structure-property relations in phosphosilicate-based bioactive glasses make experimental determination of these relations and related composition design of bioactive coatings challenging. By applying molecular dynamics (MD)-based atomistic simulations with recently developed effective potentials, this work addresses the challenge by using a material genome approach to obtain the composition and structure effects on various key properties for bioactive coating applications. A series of potential bioactive glass compositions were studied and the composition effects on the mechanical and thermal properties that are critical to these bioactive glasses as a coating to metallic implants were calculated. Particularly, by varying the level of B2O3 to SiO2 substitutions, the effect of composition on various key properties was elucidated. It was found that by using cation in a 1 to 1 ratio (BO3/2 to SiO2) instead of the commonly used substitutions (B2O3 to SiO2), the composition effect can be more clearly expressed and, hence, recommended in future composition designs. Together with careful structural analysis, the origin of property changes can be elucidated. The atomistic computer simulation-based approach is, thus, an effective way to guide future bioactive glass designs for bioactive coatings and other applications.
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