DSpace at My University: Recent submissions
Now showing items 1-20 of 383
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Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system
(2019-11)Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in ... -
Thermodynamic assessment of the Co-Ta system
(2018-12)The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work. DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies for ... -
Materials Informatics Approach to Material Extrusion Additive Manufacturing
Processing-structure-property relationships in material extrusion additive manufacturing are complex, non-linear, and poorly understood. In this work, we designed an informatics workflow for the collection of high pedigree ... -
Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations
(2018-12-16)The hexagonal close-packed (hcp) $\epsilon$-martensite phase in steels nucleates from the austenite parent phase during plastic straining and can be stabilized by solute additions. We compute the lattice parameters and ... -
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Geometries of edge and mixed dislocations in bcc Fe from first principles calculations
We use density functional theory (DFT) to compute the core structures of a_0[100](010) edge, a_0[100](011) edge, a_0/2[-1-11](1-10) edge, and a_0/2[111](1-10) 71 degree mixed dislocations in body-centered cubic (bcc) Fe. ... -
Raw and Processed Data to Generate Three-Dimensional Grain Map of Open-Cell Aluminum Foam
(2018-08-03)A three-dimensional grain map of an investment-cast, open-cell, aluminum foam is generated using a combination of experimentally derived and synthetically derived data. Specifically, the experimental data are derived from ... -
Thermodynamic Assessments of Bi-Te Bi-Se Sb-Te
The Bi-Te, Bi-Se, and Sb-Te systems have been assessed. The compounds Bi2Te3, Bi2Se3, and Sb2Te3 have been assessed using a 3 sublattice model and the intrinsic carriers of each compound have been assessed. The homologous ... -
Na-Doped Pb(S,Se,Te) CALPHAD Assessment
(2018-08-02)The PbX (X=S,Se,Te) system has been thermodynamically assessed. The individual binaries of the PbX system have been assessed using a two-sublattice model to describe the intrinsic carriers of the system. The 2SL model has ... -
Mobility Database Pb(S,Te) System
The mobility and thermodynamics of the Pb(S,Te) have been assessed using a diffusion couple. -
Multivariate Analysis of High Through-Put Adhesively Bonded Single Lap Joints: Experimental and Work Flow Protocols – Constitutive mechanical properties
(2018-05-31)Tensile stress-strain mechanical test results and analysis for the adhesives and aluminum adherend. -
Thermodynamics of rare earth sesquioxides
(2007)Experimental thermochemical and related data for rare earth sesquioxides, R2O3 (R = Sc, Y, La–Lu) are critically reviewed to provide a consistent set of thermodynamic functions covering the temperature range from at least ... -
Ultrahigh Carbon Steel Microconstituent Annotations
(2018-05-04)This dataset consists of scanning electron micrographs accompanied by microconstituent annotations, and is intended as a community benchmark dataset for microstructure segmentation and clustering tasks. The dataset consists ... -
Systems Design Approach to Low-Cost Coinage Materials
(2015-11-06)A system design approach using an Integrated Computational Materials Engineering (ICME) was used to design three new low-cost seamless replacement coinage alloys to reduce the raw material of the current US coinage alloys. ... -
Phase Field Benchmark 7a - FiPy with explicit double-well
(2018-03-13) -
Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe
(2018-03-03)We compute changes in the lattice parameters and elastic stiffness coefficients Cij of body-centered tetragonal (bct) Fe due to Al, B, C, Cu, Mn, Si, and N solutes. Solute strain misfit tensors determine changes in the ... -
Thermodynamic re-assessment of the Al-Co-W system
The Al-Co-W system and its binary sub-systems Al-Co, Al-W and Co-W were critically reviewed. The thermodynamic description of the Al-Co-W system including all three binaries was developed considering thermodynamic and ... -
Evaluating error with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants
Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce ...