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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Surface Interactions in Materials
Presentation Title Surface Energies, Work Functions and Wulff Shapes of Elemental Crystals from High-throughput Density Functional Theory
Author(s) Richard Tran, Zihan Xu, Balachandran Radhakrishnan, Wenhao Sun, Donald Winston, Joseph Montoya, Kristin Persson, Shyue Ping Ong
On-Site Speaker (Planned) Richard Tran
Abstract Scope The surface energy and work function of a crystal are crucial in understanding phenomena such as crystal growth and morphology as well as the design of technologies such as thermionic electron guns and Schottky barriers. In this talk, we will discuss the development of the world’s largest database of surface energies, Wulff shapes and work functions for elemental crystalline solids using density functional theory (DFT) calculations. This database spans more than 140 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. We will describe the methodology for constructing the database, including the sophisticated open-source software frameworks we have developed to automate high-throughput DFT calculations and analysis. Finally, we will discuss the extensive validation of this database with previous experimental and computational data, and highlight structure-property relationship insights obtained through the analysis of this dataset.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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Effects of Surface Layer Oxides on Spark Plasma Sintering of an Al-Mg Alloy Powder
Effects of Various Surface Treatment Methods on the Flexural Properties of Fiber Metal Laminates
Formation Behavior of Fe2Al5 Phase in Fe/Molten Al Diffusion Couples
Influence of the Electrolyte on the Surface Free Energy of Anodic TiO2 Coatings
Melt Expulsion during Ultrasonic Vibration-assisted Continuous Wave Laser Surface Melting
Multiscale Evaluation of Surface Behavior of Hydroformed AISI 304 Stainless Steel Using ANSYS Multiphysics
Pt Decorating Effect on CNT Surface towards Adsorption of SF6 Decomposed Components
Role of Amorphous Alumina Interlayer over Deposition of ZrN Thin Film on U-Mo Fuel for Nuclear Application
Silane Compound Modification on SiO2 for the Efficient Copper Diffusion Barrier Layer and Adhesion Enhancer of Electroless Copper Plating
Support Structure-dependent Reduction of Cobalt Oxide on Ceria
Surface Energies, Work Functions and Wulff Shapes of Elemental Crystals from High-throughput Density Functional Theory
Surface Mediated Diffusive Deformation in Nanometer-sized Metallic Crystals
Surface Roughening by Plastic Deformation in Amorphous and Crystalline Solids
Ultra-fast Boronizing of Low Carbon Steel Compared with Aluminum, and Zinc Coating
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