Resources (1-4 of 4)

1. Nanocluster Irradiation Evolution Predictor

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   Tools | 20 May 2017 | Contributor(s):: Didier Ishimwe, Matthew John Swenson, Janelle P Wharry

   Predict size evolution of solute nanoclusters in metallic alloys under irradiation.

2. Graphene Layer Structure with 3% Random Silicon

   Downloads | 02 Aug 2019 | Contributor(s):: James Charles, Sabre Kais, Tillmann Christoph Kubis

   This .xyz file contains a 11,520,000 atoms structure of graphene with randomly placed Silicon. The concentration of Silicon is approximately 3%. This structure file was used to create the data in the paper "Recursive open boundary and interfaces method for material modeling, exemplified on...

3. PRISMS-PF: Equilibrium Shape for a Misfitting Precipitate

   Tools | 10 Jun 2019 | Contributor(s):: Stephen DeWitt, Nicole Shuman, Susan P Gentry

   Use the phase field method to determine the equilibrium shape of precipitate with misfit strain relative to the matrix.

4. Atomistic Electronic Structure Calculations of Unstrained Alloyed Systems Consisting of a Million Atoms

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   Papers | 14 Jan 2008 | Contributor(s):: Gerhard Klimeck, Timothy Boykin

   The broadening of the conduction and valence band edges due to compositional disorder in alloyed materials of finite extent is studied using an s p3 s ∗ tight binding model. Two sources of broadening due to configuration and concentration disorder are identified. The concentrational disorder...