DSpace at My University: Recent submissions
Now showing items 241-260 of 445
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AnyCasting
"AnyCasting is an analysis program designed exclusively for casting processes." The program predicts filling times, solidification patterns, casting defects, etc. with speed and accuracy. AnyCasting also predicts final ... -
ABINIT
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory ... -
ADF - molecular modeling suite
Model molecules, surfaces and bulk with fast & accurate DFT or semi-empirical (MOPAC, DFTB) methods and study the reactivity in large, complex systems (ReaxFF) with the ADF modeling suite. A single integrated GUI ensures ... -
BIOVIA Materials Studio
The Materials Studio modeling environment supports predictions and investigations of materials' structure-property relationships. The modeling environment includes solution methods for quantum, atomistic, mesoscale, and ... -
Al-Cu Symmetric/Asymmetric Tilt Grain Boundary Dataset
Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in LAMMPS with in-plane grain boundary translations and an atom deletion criterion. The following ... -
Interaction Between Oxygen Interstitials and Deformation Twins in alpha-Titanium
These data files provide input/output VASP and LAMMPS data along with spreadsheets containing data used to produce graphs in our above-reference article. The article abstract is: Twinning is an important deformation mechanism ... -
2015 June NU meeting - Process Integration
(2015-06-08) -
Al-Mg-Zn ATEM analysis of the microstructure of high-pressure die-cast AZ91D Mg-alloy
(2014-12-10)High-pressure die-cast (HPDC) Mg-alloys are a promising candidate for light-weight automotive components. HPDC is an excellent way to rapidly produce automotive components of complicated shapes with varying strengths and ... -
Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
(2014-12-08)The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ... -
Al-Mg-Zn HAADF of High-Pressure Die-Cast Microstructure
(2014-11-21)STEM ADF image of the microstructure in the cross-section through an as-cast high pressure die cast (HPDC) AZ91D alloy. The original surface is horizontal at the top of the image. The darker regions correspond to the ... -
CaCO3-MgCO3 and CdCO3-MgCO3
(2014-11-20)Planewave pseudopotential calculations of supercell total energies were used as bases for firstprinciples calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ... -
First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN
(2014-11-20)First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ... -
A thermodynamic assessment of the Ni-Al-B system
(2014-11-20)The thermodynamics of the Ni-Al-B system are assessed based on available literature data. Both the Ni-B and Al-B systems were revised to treat B as an interstitial element in a face-centered cubic structure, rather than ... -
TiO_X
(2014-09-29)First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the cluster expansion (CE) ... -
Phase equilibria and thermodynamic calculation of the CoeTa binary system
(2014-09-29)Experimental investigation and thermodynamic evaluation of the CoeTa binary phase diagram was carried out. Equilibrium compositions obtained in two-phase alloys and diffusion couples were measured by electron probe ... -
Sensitivity of gold nano conductors to voids, substitutions and electric field: ab initio results
(2014-09-26)Gold nanowires are good candidates for nanoelectronics devices. A previous study has shown that the beryllium terminated BeO (0001) surface may be a useful platform for supporting nano gold conductors, since it preserves ...