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Modelling of Phase Transforming Cellular Material (PXCM)
28 Aug 2017 | | Contributor(s):: Chidubem Nuela Enebechi, Yunlan Zhang, David Restrepo Arango, Pablo Daniel Zavattieri, Nilesh Mankame
Phase transforming cellular materials (PXCMs) are a new class of materials that can go through large deformation and return to their original configuration. Currently, there are reliable cellular materials that can resist large deformation, for example, honey comb; however, when these materials...
Electronic and Thermoelectric Characterization of Materials from Ab Initio Calculations
15 Aug 2017 | | Contributor(s):: Gustavo Javier, David M Guzman, Austin Jacob Zadoks, Alejandro Strachan
We present the Optimized Workflow for Electronic and Thermoelectric Properties (OWETP) python notebook, which uses Density Functional Theory (DFT) as implemented in the Quantum Espresso code for electronic properties of materials. The OWETP python notebook also enables connecting to the...
Structure-Force Field Generator for Molecular Dynamics Simulations
07 Aug 2017 | | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan
Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time...
Efficient Exploration of Quantified Uncertainty in Granular Crystals
16 Mar 2016 | | Contributor(s):: Juan Camilo Lopez
This work presents a way of quantifying uncertainty in granular crystals in a computationally efficient way. To accomplish this, a low dimensional response surface is approximated through the method of active subspaces. Within this framework, special structure within the inputs is exploited to...
Nanomechanics Simulation Tool: Dislocations Make or Break Materials
16 Mar 2016 | | Contributor(s):: Michael N Sakano
The goal of computational material science is to improve existing materials and design new ones through mathematical calculations. In particular, molecular dynamic simulations can allow for visualization of dislocations in a material, along with its resulting behavior when under stress. For...