In-Silico Design of Novel Materials by Quantum Mechanics and Classical Methods jointly sponsored by ICMCTF and AQS II (TS3-2-ThM)
Thursday, Apr 30 2020 8:00AM, Room Pacific Salon 3
Moderated by: David Holec, Montanuniversität Leoben, Austria; Ivan Petrov, University of Illinois, USA, Linköping University, Sweden
Abstracts (Use Expand/Collapse icon in first column to see/hide details)
SchedulePaper #Invited TalkTitle
8:00 AMTS3-2-ThM-1From Dry Sliding to Full Coverage: The Role of Water in Molybdenum Disulfide Lubrication Studied in Silico
8:20 AMTS3-2-ThM-2Structural Ordering of Molybdenum Disulfide studied via Reactive Molecular Dynamics Simulations
8:40 AMTS3-2-ThM-3Method Development to Enable In-Silico Design of Materials
9:20 AMTS3-2-ThM-5Plasticity and Fracture in Transition Metal Carbides
10:00 AMTS3-2-ThM-7Quantitative Description and Electronic Structure Tuning of the Anomalous Thermoelastic Behavior of Elemental V, Nb, Ta, Pd, and Pt as well as Nb-X (X=Zr, V, Mo) Solid Solutions
10:20 AMTS3-2-ThM-8Identifying Fingerprints of Point Defects in X-ray Photoelectron Spectroscopy Measurements of TiN and TiON with ab initio Calculations
10:40 AMTS3-2-ThM-9Theoretical Insights into Transition Metal Nitrides for Thermoelectric and Piezoelectric Applications
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