Tags: computational materials science


Computational materials science is the application of computational methods alone or in conjunction with experimental techniques to discover new materials and investigate existing materials such as: metals, ceramics, composites, semiconductors, nanostructures, 2D materials, metamaterials, polymers, liquid crystals, surfactants, emulsions, polymer nanocomposites, nanocrystal superlattices and nanoparticles.

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  1. Jeff Scully

    I graduated with a my Bachelors in Physics from UMKC, while I may be stepping away from going forward in my degree at the moment I want to stay sharp and be ready when I can start my masters in...


  2. Angelo Giovanni Oñate Soto

    Angelo Oñate Soto is a member of the Department of Mechanical Engineering of the Universidad del Bío Bío. He is a Mechanical Engineer and has a degree in Engineering Sciences from the Universidad...


  3. 3 min. Research Talk: Identifying the Dimensionality of Crystal Structures

    12 Feb 2020 | | Contributor(s):: Franco Vera

    Today, researchers worldwide have identified over 100,000 distinct bulk materials. The underlying dimensionality of these materials is not always clear however, and as such researchers have sought to identify stable, lower dimensional materials derived from the bulk parent structures. A team of...

  4. Citrine Tools for Materials Informatics

    05 Dec 2019 | | Contributor(s):: Juan Carlos Verduzco Gastelum, Alejandro Strachan

    Jupyter notebooks for sequential learning in the context of materials design. Run your own models, explore various methods and adapt the notebooks to your needs.

  5. 3 min Research Talk: Hierarchical Material Optimization using Neural Networks

    29 Oct 2019 | | Contributor(s):: Miguel Arcilla Cuaycong

    In this presentation, we sought to use a neural network (NN) to identify optimal arrangements of four different constituents in a tape spring to be used as snapping mechanisms in phase transforming cellular material that can dissipate energy.

  6. Aug 12 2019

    ICANM2019:7th International Conference & Exhibition on Advanced & Nano Materials

    The 7th International Conference & Exhibition on Advanced & Nano Materials (ICANM2019) will take place from August 12 to 14 in Montreal, Canada. This conference offers the unique...


  7. Jun 16 2019

    Hands-on workshop: Introduction to using nanoHUB’s free online computational materials simulations for undergraduate education

    A recent survey asked department chairs, faculty, and employers in the Materials Science field to rate the importance of incorporating Computational Materials Science and Engineering (CMSE) into...


  8. Chris Jones


  9. 3 min Research Talk: Analysis of Radiation Induced Segregation in Fe-Cr-Al Alloys

    31 Jan 2019 | | Contributor(s):: Timothy Joe Pownell

    This presentation gives an overview of the results and tool that were developed from data on Radiation Induced Segregation of the prospective cladding material Fe-Cr-Al.

  10. 3 min Research Talk: AFM And EBSD Cross-Comparison Analysis Tool

    31 Jan 2019 | | Contributor(s):: Andrew Martin Krawec

    This talk describes an approach to analyzing the crystal structure using data collected from AFM and EBSD scans to build an accurate image of the crystal structure and orientation in the ceramic

  11. 3 min Research Talk: Predicting and Optimizing Solar Cell Performance with Material/Surface Characteristics

    31 Jan 2019 | | Contributor(s):: Yiheng Zhu

    Photovoltaic simulation tools can be utilized to predict device performance before fabrication and experimentation, streamline research processes, and interpret experimental results. Therefore, we developed ContourPV, which simulates various combinations of values of different device...

  12. Ionization Potential of Small Molecules Using DFT

    27 Aug 2018 | | Contributor(s):: Alejandro Strachan

    Use DFT simulations to explore the ionization potential (energy required to remove an electron) in atoms and small molecules. Disclaimer: While very powerful, DFT makes well known approximations and the results obtained in this module are approximate. 

  13. Scaffolding Simulations in a Rate Processes of Materials Course

    16 Aug 2018 | | Contributor(s):: Susan P Gentry

    This learning resource describes a set of programming assignments that are used in a Rate Processes of Materials course. The assignments are designed around the pedagogical principle of scaffolding, in which students are given initial support structures that are gradually removed. The...

  14. Mostopha Muhammad Labib


  15. Bibek Jung Karki


  16. Rajan Khadka

    Bsc in Applied Physics, Kathmandu University, Dhulikhel, NepalMS in Material Science, Missouri State University, Springfield, Missouri


  17. AIDA: A tool for exhaustive enumeration of solutions to the quantized Frank-Bilby equation

    08 Jan 2018 | | Contributor(s):: Ali Sangghaleh, Michael J. Demkowicz

    We present a tool called Arrangement of Interface Dislocation Arrays (AIDA) for enumerating all dislocation networks that satisfy the quantized Frank-Bilby equation for any interface between cubic crystals with a single-atom basis, i.e. FCC/FCC, BCC/BCC, and FCC/BCC interfaces. The set of...

  18. Dibya Prakash Rai


  19. Anter A El-azab

    Dr. El-Azab is a professor of Materials Science and Engineering at Purdue University. His research interests are in the broad area of microstructure science. His current research includes mesoscale...


  20. Phase Transforming Cellular Materials Simulator

    07 Jun 2017 | | Contributor(s):: Yunlan Zhang, Chidubem Nuela Enebechi, Kristiaan William Hector, Gavin Carter, ASHLEY MIN, Valeria Grillo, David Restrepo, Nilesh Mankame, Pablo Daniel Zavattieri

    The tool will predict mechanical behavior of PXCMs given the the response of the unit cell