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Nanocluster Irradiation Evolution Predictor
20 May 2017 | | Contributor(s):: Didier Ishimwe, Matthew John Swenson, Janelle P Wharry
Predict size evolution of solute nanoclusters in metallic alloys under irradiation.
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Graphene Layer Structure with 3% Random Silicon
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...
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PRISMS-PF: Equilibrium Shape for a Misfitting Precipitate
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.
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Dongsheng Wen
https://nanohub.org/members/184482
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Sumudu Tennakoon
https://nanohub.org/members/172279
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Atomistic Electronic Structure Calculations of Unstrained Alloyed Systems Consisting of a Million Atoms
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...