APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session M43: Computational Design and Discovery of Novel Materials I
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Sponsoring Units: DCOMP DMP
Chair: Feng Zhang, Ames Lab
Room: 702
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M43.00001: Computationally driven discovery of new borides in the ternary Li-Ni-B system
Invited Speaker:
Julia Zaikina
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M43.00002: Corrosion-resistant magnesium alloy design based on the first-principles calculation
Yaowei Wang, Tian Xie, Zhe Luo, Hong Zhu, Xiaoqin Zeng
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M43.00003: Automation of the first-principles calculation to search functional materials in high entropy alloys
Hiori Kino, Tetsuya Fukushima, Toyohiro Chiyo
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M43.00004: Route to Room-temperature Superconductivity in Ternary Hydrides at Extreme Pressures
Ying Sun, Jian Lv, Yu Xie, Hanyu Liu, Yanming Ma
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M43.00005: Material design of indium iodine compounds
Chang-Jong Kang, Gabriel Kotliar
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M43.00006: A MoON Race: Computational Design of a Heteroanionic Metal-Insulator Transition Compound Molybdenum Oxynitride.
Lauren Walters, Nathan J Szymanski, Danilo Puggioni, James Rondinelli
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M43.00007: From materials discovery to solar cells: LaYS3 as a product of the computation/experiment loop
Andrea Crovetto, Rasmus Nielsen, Mohnish Pandey, Karsten Wedel Jacobsen, Ole Hansen, Brian Seger, Ib Chorkendorff, Peter Vesborg
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M43.00008: Ab initio prediction of Metal Organic Frameworks
James Darby, Mihails Arhangelskis, Athanassios Katsenis, Joseph Marrett, Tomislav Friščić, Andrew J Morris
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M43.00009: Predicting the phase stability of high entropy oxides
Krishna Chaitanya Pitike, Craig A. Bridges, Jiang Bo, Katharine L. Page, Valentino Cooper
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M43.00010: Theoretical and computational methods for accelerated materials discovery
Nikolai A Zarkevich, Duane D Johnson
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M43.00011: Stabilities and electronic structures of XYZ2 thermoelectric materials
Liu Ke, Cai Xiaomeng, Hong Zhu
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M43.00012: The analytic metric for geometric series diffraction from icosahedral quasicrystals
Antony Bourdillon
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M43.00013: Elucidating the role of anharmonic effects in understanding oxidation of methane
Preeti Bhumla, Saswata Bhattacharya
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