Abstract

Ordinary Portland Cement (OPC) is a mixture consisting of various phases. Because of mineralogical complexity, the relationship between chemical reactivity of the mixture and each individual phase is still unanswered question. In this study, computational method based on Density Functional [...]

Abstract

As machine learning potentials for molecular dynamics (MD) simulations, Spectral Neighbor Analysis Potential (SNAP) and quadratic SNAP (qSNAP) were constructed for silicon (Si) and silicon carbide (SiC). The reproducibility of the basic material properties about perfect crystal, free [...]