MR001
Advances in Computational Mineral Physics and Geochemistry
Session ID#: 78163
Session Description:
As demonstrated for many years, computational studies have proven capable of investigating numerous and diverse physical/chemical properties of minerals at extreme conditions with reliable accuracy, helping us understand the structure and dynamics of Earth’s interior. Furthermore, computational predictions of mineral properties at extreme P-T conditions, which cannot be achieved experimentally, not only provide fundamental information for deep interiors of super-Earths but also encourage developments of experimental techniques for extreme conditions. The aim of this session is to provide a venue for showcasing state-of-the-art computational research, from ab initio calculations of mineral properties, phase transitions, elasticity, defects/impurities, and so forth, to large-scale numerical modeling of Earth/planetary interiors, which will advance our knowledge and understanding of the Earth and other terrestrial planets and exoplanets.
Index Terms:
3904 Defects [MINERAL PHYSICS]
3909 Elasticity and anelasticity [MINERAL PHYSICS]
3919 Equations of state [MINERAL PHYSICS]
3924 High-pressure behavior [MINERAL PHYSICS]
Primary Convener: Koichiro Umemoto, Tokyo Institute of Technology, Earth-Life Science Institute, Tokyo, Japan
Conveners: Han Hsu, NCU National Central University of Taiwan, Jhongli, Taiwan and Renata Wentzcovitch, Columbia University of New York, Lamont-Doherty Earth Observatory, Earth and Environmental Sciences, Applied Physics and Applied Mathematics Department, Palisades, NY, United States
Primary Liaison: Koichiro Umemoto, Tokyo Institute of Technology, Earth-Life Science Institute, Tokyo, Japan
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach (Invited) (486620)
Yang Sun1, Feng Zhang1, Huajing Song2, Mikhail I. Mendelev2, Alex Travesset1, Cai-Zhuang Wang1 and Kai Ming Ho1, (1)Ames Laboratory, US DOE and Iowa State University, Department of Physics, Ames, IA, United States, (2)Ames Laboratory, US DOE, Ames, IA, United States
Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions (Invited) (487883)
Zhen Zhang1, Kotaro Onga2, Dong-Bo Zhang Sr3, Akira Hasegawa2, Kenji Ohta2, Tao Sun4, Kei Hirose5 and Renata Wentzcovitch6, (1)Columbia University, Department of Applied Physics and Applied Mathematics, New York, NY, United States, (2)Tokyo Institute of Technology, Department of Earth and Planetary Sciences, Tokyo, Japan, (3)Beijing Normal University, College of Nuclear Science and Technology, Beijing, China, (4)University of Chinese Academy of Sciences, Beijing, China, (5)The University of Tokyo, Department of Earth and Planetary Science, Tokyo, Japan, (6)Columbia University of New York, Lamont-Doherty Earth Observatory, Earth and Environmental Sciences, Applied Physics and Applied Mathematics Department, Palisades, NY, United States
Predicting the Tensile Failure due to of Carbon Dioxide Storage. (495421)
Adil Alshammari1, Duke Brantley2, Camelia C Knapp3, James H. Knapp3 and Venkat Lakshmi4, (1)University of South Carolina Columbia, Columbia, SC, United States, (2)University of South Carolina Columbia, Earth Sciences and Resources Institute, Columbia, SC, United States, (3)Oklahoma State University, Boone Pickens School of Geology, Stillwater, OK, United States, (4)Professor, University of Virginia, Charlottesville, VA, United States
Structures of high-pressure iron oxides from adaptive genetic algorithm (506441)
Yang Sun1, Xin Zhao1, Cai-Zhuang Wang1, Renata Wentzcovitch2 and Kai Ming Ho1, (1)Ames Laboratory, US DOE and Iowa State University, Department of Physics, Ames, IA, United States, (2)Columbia University, Lamont-Doherty Earth Observatory, Palisades, NY, United States
Anomalies in thermal properties and equations of state of ferromagnesite (Mg,Fe)CO3 across spin transition (518875)
Han Hsu1, Christian Crisostomo1, Wenzhong Wang2 and Zhongqing Wu2, (1)National Central University, Taoyuan City, Taiwan, (2)USTC University of Science and Technology of China, School of Earth and Space Sciences, Hefei, China
Deep fractionation of Hf in a solidifying magma ocean and its implications for the tungsten isotopic heterogeneities in the mantle (529432)
Jie Deng, 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
Structure and Properties of Hydrous Stishovite (548904)
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
Express: nonstop calculations with the Quantum ESPRESSO (554364)
Qi Zhang1, Michel Lacerda Marcondes2, Hongjin Wang3, Jingyi Zhuang2, Pedro Rodrigo Castro da Silveira1 and Renata Wentzcovitch1, (1)Columbia University in the City of New York, Department of Applied Physics and Applied Mathematics, New York, NY, United States, (2)Lamont - Doherty Earth Observatory, Department of Earth and Environmental Sciences, Columbia University in the City of New York, Palisades, NY, United States, (3)Columbia University in the City of New York, Department of Computer Science, New York, NY, United States
Ab initio investigation of order-disorder transition in δ-AlOOH (557931)
Chenxing Luo1, Ziyu Cai1, Tianqi Wan1, Koichiro Umemoto2 and Renata Wentzcovitch3, (1)Columbia University, Applied Physics and Applied Mathematics, New York, NY, United States, (2)Tokyo Institute of Technology, Earth-Life Science Institute, Tokyo, Japan, (3)Columbia University in the City of New York, Department of Applied Physics and Applied Mathematics, New York, NY, United States
The post-perovskite transition in Fe- and Al-bearing bridgmanite: effects on seismic observables (625469)
Renata Wentzcovitch, Columbia University of New York, Lamont-Doherty Earth Observatory, Earth and Environmental Sciences, Applied Physics and Applied Mathematics Department, Palisades, NY, United States, Juan Jose Valencia-Cardona, University of Minnesota Twin Cities, Minneapolis, MN, United States, Gaurav Shukla, Indian Institute of Science Education and Research Kolkata, Earth Science, Kolkata, India and Kanchan Sarkar, Columbia University in the City of New York, Applied Physics and Applied Mathematics Department, New York, NY, United States
