Structural stability and deformation resistant analysis of borophene and graphene-filled calcium silicate for cement-based materials

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalNot applicablepeer-review

3 Scopus Citations
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Original languageEnglish
Pages (from-to)130-136
Journal / PublicationComputational Materials Science
Publication statusPublished - 1 Jun 2017


The structural stability and anti-deforming capability of borophene and graphene-filled calcium silicate (C2S) for cement-based materials are studied by employing molecular dynamic simulations. By analyzing and comparing their various potential energies, it is found that the introduction of borophene or graphene into C2S can effectively improve its structural stability, make the complex nanosheets cling tightly together, and enhance the ability to resist deformation of the configuration at high temperature, especially for borophene-filled calcium silicate (C2S-B). Structural analyses on the above complexes at a high compression strain (14.06%) and a high temperature (1000 K) indicate that the graphene-filled calcium silicate (C2S-G) has the best pressure resistance and the C2S-B has the greatest high temperature tolerance, while C2S is always the worst. The results indicate that filling graphene and borophene in calcium silicate can significantly improve the structural stability and enhance the resistance to compressive and high temperature.

Research Area(s)

  • Borophene, Calcium silicate, Cement-based materials, Graphene, Molecular dynamics, Structural stability

Citation Format(s)