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Research Highlight: FeO at Earth's core conditions described by a standard density functional
on July 5, 2023
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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.
Perspectives
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
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Research Highlight: Probing the Quantum Earth
on May 15, 2023
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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.
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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
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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.
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We are Hiring!
on December 25, 2024
Join Our Team in Computational Mineral Physics!
The Wentzcovitch Group at the Lamont Doherty Earth Observatory, Columbia University, is seeking talented individuals to fill two exciting positions in computational mineral physics. These roles are part of the project Modeling Earth from Atomic to Global Scale (MINERALS), funded by the Gordon and Betty Moore Foundation.
A primary goal of this project is to develop a mineral properties database for geophysical modeling, particularly for the interpretation of seismic tomography models and their geodynamics investigation. Research activities will involve regular communication and collaboration with seismologists and geodynamicists on related aspects of the overall project and with a group of international contributors for database development. The ability to think and work across disciplinary boundaries is a plus.
Position 1: Postdoctoral or Associate Research Scientist
Focus: Ab Initio and Machine Learning for Materials Simulations
We are looking for a computational materials physicist/scientist with extensive experience in ab initio methods and machine learning. Candidates with expertise in one or more of the following areas are strongly encouraged to apply:
a) solid solution modeling, b) studies of strongly correlated oxides, c) calculations of thermodynamic and thermoelastic properties with phonons and/or molecular dynamics, d) advanced programming skills.
Application link: Position 1
Position 2: Postdoctoral or Associate Research Scientist
Focus: High-Throughput Software Development and Database Implementation
We are seeking a candidate with advanced computer science skills to: a) advance software high-throughput methods for materials simulations, b) implement scientific workflows in ACCESS to mass produce ab initio results, and c) develop databases.
Application link: Position 2
Additional Details
Duration: Positions are initially funded for one year, with potential extensions of up to four years.
Eligibility:
- Postdoctoral Research Scientist: PhD in computational materials/mineral physics or materials science (recently completed or near completion).
- Associate Research Scientist: PhD plus at least 2 years of relevant post-PhD experience.
Salary: - Postdoctoral Research Scientist: $71,050.
- Associate Research Scientist: $80,000–$90,000.
Join us in advancing geophysical modeling and uncovering the secrets of Earth’s interior. Applications are reviewed on a rolling basis, so don’t miss the opportunity to apply!
