MR003
Computational Simulation and Data Analytics in Planetary Materials Research
Session ID#: 159395
Session Description:
Physicochemical properties of planetary materials play a key role in the structure and evolution of planetary interiors. Over the past few decades, computational simulation has become a fundamental and reliable approach to unraveling material properties in extreme conditions of planetary interiors. Computations not only complement experiments by offering detailed explanations down to the atomic scale but also predict new materials and their novel properties at
extreme conditions not easily accessible via experiments. This session aims to bring together the latest computational advances (first-principles to multi-scale modeling, machine/deep learning, high-throughput computing, and data visualization/analytics) in the investigations of planet-forming materials (e.g. Earth’s and rocky planets’ mantle and core phases, planet-forming phases relevant for understanding exoplanetary interiors, ice and gas giant forming phases, and meteoritic materials). Possible topics include, but are not limited to, structure, thermodynamics, elasticity, defects, deformation, diffusion, element partitioning, isotope fractionation, and melting of/within planet-forming materials.
Index Terms:
3924 High-pressure behavior [MINERAL PHYSICS]
3939 Physical thermodynamics [MINERAL PHYSICS]
6296 Extra-solar planets [PLANETARY SCIENCES: SOLAR SYSTEM OBJECTS]
Primary Convener: Han Hsu, National Central University (NCU), Taoyuan, Taiwan
Conveners: Renata Wentzcovitch, Columbia University in the City of New York, Applied Physics and Applied Mathematics, New York, NY, United States, Bijaya B Karki, Louisiana State University, School of Electrical Engineering and Computer Science, Department of Geology & Geophysics, Center for Computation and Technology, Baton Rouge, LA, United States and Jie Deng, University of California Los Angeles, Department of Earth, Planetary, and Space Sciences, Los Angeles, CA, United States
Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition (1078358)
Yang Sun1, Mikhail Mendelev2, Feng Zhang3, Xun Liu4, Bo Da4, Cai-Zhuang Wang3, Renata Wentzcovitch1 and Kai Ming Ho3, (1)Columbia University in the City of New York, Applied Physics and Applied Mathematics, New York, NY, United States, (2)NASA Ames Research Center, Moffett Field, United States, (3)Ames Laboratory, US DOE and Iowa State University, Department of Physics, Ames, IA, United States, (4)National Institute for Materials Science, Ibaraki, Japan
Superionicity of iron compounds in the deep Earth’s conditions (1080514)
Duck Young Kim1, Yu He1, Qingyang Hu2, Ho-kwang Mao1, Jihoon Shim3, Ina Park3 and Bo Gyu Jang1, (1)Center for High Pressure Science & Technology Advanced Research, Shanghai, China, (2)Center for High Pressure Science and Technology Advanced Research, Shanghai, China, (3)POSTECH, Pohang, South Korea
The post-perovskite transition in Fe- and Al-bearing bridgmanite (1081804)
Jingyi Zhuang, Lamont - Doherty Earth Observatory, Department of Earth and Environmental Sciences, Columbia University in the City of New York, Palisades, NY, United States, Juan Jose Valencia-Cardona, University of Minnesota Twin Cities, Minneapolis, MN, United States, Renata Wentzcovitch, Columbia University in the City of New York, Applied Physics and Applied Mathematics, New York, NY, United States, Gaurav Shukla, Indian Institute of Science Education and Research Kolkata, Earth Science, Kolkata, India and Kanchan Sarkar, Columbia University, Applied Physics and Applied Mathematics, New York, NY, United States
Anharmonic Thermodynamics and Lattice Thermal Conductivity across the Post-Perovskite Transition in MgSiO3 (1084018)
Zhen Zhang, Columbia University of New York, Department of Applied Physics and Applied Mathematics, New York, NY, United States and Renata Wentzcovitch, Columbia University in the City of New York, Applied Physics and Applied Mathematics, New York, NY, United States
Equation of State, Structure, and Mobility of Carbonate Melts at High Pressure (1086777)
Suraj K Bajgain, Florida State University, Earth, Ocean and Atmospheric Sciences, Tallahassee, FL, United States, George Zhang, Florida State University, Earth, Ocean and Atmospheric Sciences, Tallahassee, United States and Mainak Mookherjee, Florida State University, Earth, Ocean and Atmospheric Science, Tallahassee, United States
Analyzing melts and fluids from ab initio molecular dynamics simulations with the UMD package (1104023)
Razvan Caracas, University of Oslo, Center for the Earth Evolution and Dynamics (CEED), Oslo, Norway; Institut de Physique du Globe de Paris, Paris, France, Tim Bögels, CNRS, Laboratoire de Géologie de Lyon, LGLTPE UMR 5276, Centre Blaise Pascal, Ecole Normale Supérieure de Lyon, Lyon, France, Natalia V Solomatova, CNRS, École Normale Supérieure de Lyon, Lyon, France, Anaïs Kobsch, Ecole Normale Supérieure Lyon, LGLTPE, Lyon, France and Ozge Ozgurel, University of Oslo, The Center for Earth Evolution and Dynamics (CEED), Oslo, Norway
Reduced Shear Wave Velocities due to Phase Transition in Hydrous Stishovite (1120750)
Travis Gilmore, University of California Los Angeles, Department of Earth, Planetary, and Space Sciences, Los Angeles, CA, United States and Lars P Stixrude, University of California Los Angeles, Department of Earth, Planetary, and Space Sciences, Los Angeles, United States
Simulation of bulk Earth compositional melt system: Insight into metal-silicate differentiation during the planetary accretion (1125853)
Bijaya B Karki, Louisiana State University, School of Electrical Engineering and Computer Science, Department of Geology & Geophysics, Center for Computation and Technology, Baton Rouge, LA, United States, Abin Shakya, Louisiana State University, School of Electrical Engineering and Computer Science, Baton Rouge, United States and Dipta B Ghosh, Louisiana State University, School of Electrical Engineering and Computer Science, Baton Rouge, LA, United States
Transport Properties of Liquid Iron-heavy Element Alloys at Earth’s Outer Core Conditions (1126565)
Dipendra Banjara, Louisiana State University, School of Electrical Engineering and Computer Science, Baton Rouge, LA, United States and Bijaya B Karki, Louisiana State University, School of Electrical Engineering and Computer Science, Department of Geology & Geophysics, Center for Computation and Technology, Baton Rouge, LA, United States
Near-melting Behaviors of Alumina Under Multi-Megabar Pressures – an ab initio study (1131597)
Maitrayee Ghosh1, Shuai Zhang1, Terry-Ann Suer2 and Suxing Hu2, (1)University of Rochester, Laboratory of Laser Energetics, Rochester, United States, (2)University of Rochester, Laboratory for Laser Energetics, Rochester, United States
Ordering of Fe2+ In Olivine Under Upper Mantle P-T Conditions (1150434)
Zeinab Gholami Mahmoodabadi, Indian Institiute of Science Education and Research Kolkata, Department of Earth Sciences, Nadia, India, Swastika Chatterjee, Indian Institute of Science Education and Research Kolkata, Department of Earth Sciences, Nadia, India and Tanusri Saha-Dasgupta, S. N. Bose National Centre for Basic Sciences, Department of Condensed Matter Physics and Materials Sciences, Kolkata, India
Effect of Water Incorporation on the Elastic Properties of Fe Bearing Ringwoodite (1151424)
Rabindranath Mondal, Indian Institute of Science Education and Research Kolkata, Department of Earth Sciences, Kolkata, India, Gaurav Shukla, Indian Institute of Science Education and Research Kolkata, Earth Science, Kolkata, India and Swastika Chatterjee, Indian Institute of Science Education and Research Kolkata, Department of Earth Sciences, Nadia, India
Atomistic simulation of δ-AlOOH at high pressures (1155465)
Chenxing Luo, Columbia University in the City of New York, Department of Applied Physics and Applied Mathematics, New York, NY, United States and Renata Wentzcovitch, Columbia University in the City of New York, Applied Physics and Applied Mathematics, New York, NY, United States
Electronic structure and stability field of iron-bearing pppv Mg2SiO4 at ultra-high pressure* (1160722)
Tianqi Wan, Columbia University, Applied Physics and Applied Mathematics, New York, NY, United States, Yang Sun, Columbia University, Applied Physics and Applied Mathematics, New York, United States and Renata Wentzcovitch, Columbia University in the City of New York, Applied Physics and Applied Mathematics, New York, NY, United States; Columbia University, Lamont–Doherty Earth Observatory, Palisades, United States
Partitioning of Iron between (Mg,Fe)SiO3 Liquid and Bridgmanite (1163671)
Francis Dragulet, University of California Los Angeles, Department of Earth, Planetary, and Space Sciences, Los Angeles, CA, United States and Lars P Stixrude, University of California Los Angeles, Department of Earth, Planetary and Space Sciences, Los Angeles, United States
Machine Learned Phase Diagrams of Rocky Planetary Materials at High Pressures (1167266)
Gabriel-Darius Mardaru1,2, Junjie Dong3,4 and Rebecca A. Fischer1, (1)Harvard University, Department of Earth and Planetary Sciences, Cambridge, United States, (2)Harvard College, Cambridge, United States, (3)Harvard University, Department of Earth and Planetary Sciences, Cambridge, MA, United States, (4)Harvard University, Department of the History of Science, Cambridge, MA, United States
Building a database of thermoelastic properties using ab initio workflows (1191818)
Qi Zhang, Columbia University in the City of New York, Department of Applied Physics and Applied Mathematics, New York, NY, United States and Renata Wentzcovitch, Columbia University in the City of New York, Applied Physics and Applied Mathematics, New York, NY, United States
Melting curves of MgSiO3 and iron and their consequences for the crystallization of super-Earth's mantles (1193461)
Felipe Gonzalez Cataldo, University of California Berkeley, Department of Earth and Planetary Science, Berkeley, CA, United States and Burkhard Militzer, University of California Berkeley, Earth and Planetary Science, Berkeley, CA, United States
