Abstract
This paper uses the first principle calculation method based on density functional theory to analyze the mechanical and thermodynamic properties of β-CaSiO3 and α-CaSiO3 under different isostatic pressures. Based on the plane-wave pseudopotential method and the proton balance equation (PBE) in the generalized gradient approximation (GGA), the elastic constants, flexibility constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio of two calcium silicate crystals under different pressures are calculated by using the exchange correlation function to judge the mechanical properties of calcium silicate, such as ductility, brittleness, hardness and plasticity. The results show that the Young’s modulus and rigidity are the largest under the pressure of 6Gpa and when the pressure is 10Gpa, the Poisson’s ratio is the largest, indicating that its plasticity is the best.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
