Research Highlight: FeO at Earth's core conditions described by a standard density functional
on July 5, 2023
FeO at Earth’s core conditions described by a standard density functional by Renata Wentzcovitch
What is it about?
FeO is a compound of great interest in condensed matter physics and geophysics. It has complex and subtle structural, magnetic, and electronic transitions. It has been challenging for theoretical/computational methods to address such property changes in a prototypical, strongly correlated material such as FeO. This paper shows that the fundamental properties of FeO can be described successfully at high pressures and temperatures by a standard density-functional-based method once its dynamic complexity and electronic excitations are addressed simultaneously.
Why is it important?
This work establishes the theoretical framework to predict the properties of iron alloys at the extreme thermodynamic conditions of the Earth’s core, an enigmatic planet region. This framework should be a starting point for investigating the properties of other alleged strongly correlated materials at more normal thermodynamic conditions.
Several theoretical/computational methods needed to be developed to address diverse challenges before a full-scale simulation of this complex material could be performed successfully under such extreme pressure and temperature conditions. The authors used a novel combination of approaches and methods developed in-house to perform these simulations. – Renata Wentzcovitch
Research Highlight: Probing the Quantum Earth
on May 15, 2023
Photonics Focus Magazine Vol. 4 Issue 3
Probing the quantum Earth
A quantum phase transition called spin crossover can be used to visualize deep-Earth processes like subducting tectonic plates. Photo credit: Nature Communications
Shephard, G.E., Houser, C.,et al., Wentzcovitch, R.M., Seismological expression of the iron spin crossover in ferropericlase in the Earth’s lower mantle. Nat Commun 12, 5905 (2021). https://doi.org/10.1038/s41467-021-26115-z
Click to preview the magazine PDF.
Research Highlight: Iron Is at the Core of This Earth Science Debate
on March 20, 2023
A new study investigates iron’s form at the planet’s interior. The findings have repercussions for understanding the inner core’s structure.
Y. Sun, M. I. Mendelev, F. Zhang, Z. Liu, B. Da, C.-Z Wang, R. M. Wentzcovitch, and K.-M. Ho. Geophys. Res. Lett. (2023). https://doi.org/10.1029/2022GL102447
Iron Is at the Core of This Earth Science Debate by Aaron Sidder, EOS
Earth’s inner core is dominated by iron, which can exist as a solid material in more than one crystallographic form. (This quality allows iron to combine with other elements to form alloys.) Iron’s most stable form at room temperature is the body-centered cubic (bcc) structure. At extremely high pressures, it is stable in its hexagonal close-packed (hcp) phase. Of considerable debate, however, is iron’s structure at the center of Earth. In a new study, Sun et al. get one step closer to an answer.
Congratulations to Qi Zhang!
on December 19, 2023
We are proud to announce that Qi Zhang has successfully defended his thesis and has earned his Ph.D.
Hard work pays off, and you’ve proved it. Super proud to have you in our crew. Here’s to your bright future!
Join us in our Twitter feed for celebration!
Goodbye from Dave!
on August 28, 2023
With a heavy heart, we communicate the passing of Prof. David. A. Yuen. His upbeat optimism, creativity, geophysical insights, and friendship will be deeply missed. A great loss to geophysics.
Congratulations to Zhen Zhang!
on February 19, 2023
We are proud to announce that Zhen Zhang has successfully defended his thesis and has earned his Ph.D.
We wish him all the best in his future endeavors and look forward to seeing the impact of his research in the field.
Congratulations once again, Zhen Zhang!
Join us in our Twitter feed for celebration!
July 4, 2023
A Code Package to calculate thermodynamic properties of matter using phonon gas model (PGM).
September 8, 2021
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
J. Geophys. Res.
on March, 2023
The Post-Perovskite Transition in Fe- and Al-Bearing Bridgmanite: Effects on Seismic Observables
on July 2, 2019
Performing a state of the art study in geo- materials poses several challenges to both the human and the computer system:
- Preparing and submitting 102–103 jobs.
- Handling the huge workload imposed to the system.
- Monitoring hundreds of concurrently running jobs.
- Gathering relevant information scattered throughout hundreds or even thousands of output files from independent runs for further analysis.
- Performing the analysis preferably without having to transfer data back to the user workstation.
Ab Initio Geochemistry of Hydrous Phases
on July 1, 2019
Hydrous phases are among the most important Earth components. They have technological and societal utility and are important for a broad suite of Earth processes, including the origin of life. From both thermodynamic and structural perspectives, however, they represent some of the most complex naturally occurring materials: their bonding often includes a combination of strong covalent, weak ionic, van der Waals, and hydrogen bonding, all within large unit cells. Most are solid solutions, and many are prone to variations in layer packing. Many prior studies of these materials have emphasized experimental measurements and analytic modeling of their thermodynamics. Such thermodynamic studies represent a fundamental tool for understanding present and past natural processes, including those that shaped—and continue to shape—the structure and evolution of our planet. Nevertheless, many properties of these materials and solid solutions are difficult to measure experimentally or model analytically. To make significant new progress and attain a deep and predictive understanding of these materials requires a more atomistic and theoretical approach.