University of Cambridge > Talks.cam > Electronic Structure Discussion Group > High pressure structure searching: calcium oxides under mantle conditions

  Browse A-Z

Log in

University Account External (via Google)

🔐 Log In

Information on

Subscribing to talksdetails Finding a talkdetails Adding a talkdetails Disseminating talksdetails Help and Documentationdetails

ℹī¸ Information

High pressure structure searching: calcium oxides under mantle conditions

Download to your calendar using vCal

If you have a question about this talk, please contact Joseph Nelson .

Density-functional theory (DFT) has found extensive use in the study of crystal structures at extremes of pressure and temperature. In particular, it has been used widely in the geosciences to study the properties of minerals deep within planetary interiors, often bridging the gap between experiment and theory and allowing accurate predictions to be made in environments that are challenging to access experimentally.

In this talk, I discuss the application of the ab initio random structure searching (AIRSS) method to search for compounds of calcium and oxygen stabilised by high pressure and temperature. We find in particular that calcium peroxide, CaO2, is very stable at megabar pressures, and consider the role of these stable calcium/oxygen compounds in mantle chemistry.

This talk is part of the Electronic Structure Discussion Group series.

This talk is included in these lists:

Note that ex-directory lists are not shown.

Other lists

Average on weekdays: 8956.96241259 kWh Zoom (Meeting ID 916 7928 3736, passcode 844306) Tilley Lecture Theatre, Department of Earth Sciences

Other talks

Group Work What Can a Spectrum Learn? AI Perspectives on the Kohn Laplacian of Sphere Quotients Title to be confirmed C2D3 Computational Biology Annual Symposium 2026 Cambridge RNA Club - IN PERSON TBC
 

Š 2006-2025 Talks.cam, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity