Effect of boron oxide on mechanical and thermal properties of bioactive glass coatings for biomedical applications

• Published in: Journal of the American Ceramic Society 2022-06, Vol.105 (6), p.3986-4008
• Main Authors: Kuo, Po‐Hsuen, Du, Jincheng
• Format: Article
• Language: English
• Subjects: bioactive coating; bioactive glass; Bioglass; Biological activity; Biomedical materials; Boron oxides; borosilicate glasses; Coatings; composition design; Composition effects; Computer simulation; Glass coatings; Molecular dynamics; molecular dynamics simulations; Silicon dioxide; Structural analysis; structure‐property relation; Surgical implants; thermal properties; Thermodynamic properties
• ISSN: 0002-7820; 1551-2916
• DOI: 10.1111/jace.18391

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.