2 papers
cond-mat.mtrl-sci2020
Assessment of mechanical, thermal properties and crystal shapes of monoclinic tricalcium silicate from atomistic simulations
Jérôme Claverie, Siham Kamali-Bernard, João Manuel Marques Cordeiro Fabrice Bernard
The two most common polymorphs in industrial alite, and , were characterized at the molecular scale. Different methods were employed and discussed to assess mechanical p…
cond-mat.mtrl-sci2019
Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface
Jérôme Claverie, Fabrice Bernard, João Manuel Marques Cordeiro +1
For the first time, an ab initio molecular dynamics simulation was performed to describe the CS/water interface. The simulation shows that oxides with favorable environment are…