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Wentzcovitch Group

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events

APS March Meeting 2021

on February 2, 2021

March 15th - 19th, 2021 - Online

Abstracts presented by the Wentzcovitch Group:

  1. M19.00002 - Prediction of a temperature-induced phase transition in Mg2GeO4 by first principles
  2. M19.00004 - Prediction of crystal structures and motifs in the Fe-Mg-O system under Earth’s core pressures
  3. M19.00006 - Phase relations in iron monoxides from LDA + Usc calculations
  4. M19.00008 - Spin state and structural stability of ferropericlase up to 3 Mbar
  5. M19.00009 - Iron oxide motifs and structures from 0.1 to 3 TPa
  6. M19.00010 - Anharmonic thermodynamic properties of cubic CaSiO3 perovskite from phonon quasiparticles
  7. M19.00011 - Prediction of Fe-Mg and Fe-Mg-O compounds at exoplanetary interior pressures
  8. P19.00001 - Cij: A Python code for thermoelasticity
  9. P19.00003 - pgm: A Python package for free energy calculation
  10. P19.00008 - Express: nonstop calculations with Quantum ESPRESSO
  11. V20.00009 - Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions (Invited)

Workshop for the US-Africa Initiative in Electronic Structure

A virtual mini-workshop at the 2021 APS March Meeting, Sunday March 14, 2021, 8am - 12pm Central Daylight Time.

USAfrI Speakers

  • Omololu Akin-Ojo, East African Institute for Fundamental Research
  • Sinead Griffin, Lawrence Berkeley National Laboratory
  • Richard Martin, University of Illinois and Stanford University
  • Renata Wentzcovitch, Columbia University

Posters presented by the Wentzcovitch Group:

  1. Research and APS March Meeting presentations − Wentzcovitch et al.
  2. cij: A Python code for quasiharmonic thermoelasticity
  3. pgm: A Python package for free energy calculation
  4. Software Advances for Mineral Physics Applications (SAMPA)

events

AGU Fall Meeting 2020

on December 20, 2020

December 1th - 17th, 2929 -Online Everywhere

Abstracts presented by the Wentzcovitch Group:

  1. Phase relations in iron monoxides from LDA + Usc calculations
  2. pgm: A Python package for free energy calculation
  3. Cij: A Python package for quasiharmonic thermoelasticity
  4. Express: nonstop calculations with ab initio software
  5. Anharmonic thermodynamic properties of cubic CaSiO3 perovskite from phonon quasiparticles
  6. Spin State and Structural Stability of Ferropericlase up to 30 Mbar
  7. Ab initio prediction of a temperature-induced phase transition in Mg2GeO4
  8. Detection of the spin crossover in ferropericlase in the Earth’s lower mantle; an interdisciplinary approach. (Invited)

Sessions co-organized by Renata Wentzcovitch

MR016 - Mineral Physics: Connecting Mineral Properties to Planetary Models II Posters

Primary Convener

  • Elizabeth Colette Thompson, Sewanee: The University of the South

Conveners

  • Sally June Tracy, Carnegie Institution for Science Washington
  • Han Hsu, NCU National Central University of Taiwan
  • Renata Wentzcovitch, Columbia University
MR027 - Mineral Physics: Connecting Mineral Properties to Planetary Models I

Primary Convener

  • Elizabeth Colette Thompson, Sewanee: The University of the South

Conveners

  • Sally June Tracy, Carnegie Institution for Science Washington
  • Han Hsu, NCU National Central University of Taiwan
  • Renata Wentzcovitch, Columbia University

events

APS March Meeting 2020

on February 10, 2020

March 2th - 6th, 2020 - Denver

Abstracts presented by the Wentzcovitch Group:

  1. Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions
  2. Ab initio investigation of post-PPV transitions in MgGeO3 and NaMgF3
  3. The post-perovskite transition in Fe- and Al-bearing bridgmanite: effects on seismic observables
  4. Express: nonstop calculations with the Quantum ESPRESSO
  5. Ab initio investigation of hydrogen-bond disorder in δ-AlOOH

Latest Research

research

Mantle Properties

research

Cyberinfrastructure Development

Performing a state of the art study in geo- materials poses several challenges to both the human and the computer system:

  1. Preparing and submitting 102–103 jobs.
  2. Handling the huge workload imposed to the system.
  3. Monitoring hundreds of concurrently running jobs.
  4. Gathering relevant information scattered throughout hundreds or even thousands of output files from independent runs for further analysis.
  5. Performing the analysis preferably without having to transfer data back to the user workstation.

research

Ab Initio Geochemistry of Hydrous Phases

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.

Recent Publications

Phys. Rev. B

on December, 2021

Thermodynamic properties of ε-Fe with thermal electronic excitation effects on vibrational spectra
​J. Zhuang, H. Wang, Q. Zhang, R. M. Wentzcovitch

Phys. Rev. B

on December, 2021

Thermal conductivity of MgSiO3 perovskite and post-pervskite at lower mantle conditions
Z. Zhang, and R. M. Wentzcovitch

Phys. Rev. B

on December, 2021

Thermodynamic propertie of cubic CaSiO3-perfovskite at extreme conditions
​Z. Zheng, R. M. Wentzcovitch