Open Access. Powered by Scholars. Published by Universities.®

Physical Sciences and Mathematics Commons™

Open Access. Powered by Scholars. Published by Universities.®

Numerical Analysis and Scientific Computing

PDF

Missouri University of Science and Technology

2015

Articles 31 - 35 of 35

Full-Text Articles in Physical Sciences and Mathematics

Composition-Dependent Structural And Transport Properties Of Amorphous Transparent Conducting Oxides, Rabi Khanal, D. Bruce Buchholz, Robert P. Chang, Julia E. Medvedeva Jan 2015

Composition-Dependent Structural And Transport Properties Of Amorphous Transparent Conducting Oxides, Rabi Khanal, D. Bruce Buchholz, Robert P. Chang, Julia E. Medvedeva

Physics Faculty Research & Creative Works

Structural properties of amorphous In-based oxides, In-X-O with X=Zn, Ga, Sn, or Ge, are investigated using ab initio molecular dynamics liquid-quench simulations. The results reveal that indium retains its average coordination of 5.0 upon 20% X fractional substitution for In, whereas X cations satisfy their natural coordination with oxygen atoms. This finding suggests that the carrier generation is primarily governed by In atoms, in accord with the observed carrier concentration in amorphous In-O and In-X-O. At the same time, the presence of X affects the number of six-coordinated In atoms as well as the oxygen sharing between the InO6 …

Go to article

Electron- And Photon-Impact Ionization Of Furfural, D. B. Jones, E. Ali, K. L. Nixon, P. Limão-Vieira, M.-J. Hubin-Franskin, J. Delwiche, C. G. Ning, J. Colgan, Andrew J. Murray, Don H. Madison, M .J. Brunger Jan 2015

Electron- And Photon-Impact Ionization Of Furfural, D. B. Jones, E. Ali, K. L. Nixon, P. Limão-Vieira, M.-J. Hubin-Franskin, J. Delwiche, C. G. Ning, J. Colgan, Andrew J. Murray, Don H. Madison, M .J. Brunger

Physics Faculty Research & Creative Works

The He(i) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green's function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a" + 21a' highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation …

Go to article

A Domain Decomposition Method For The Steady-State Navier-Stokes-Darcy Model With Beavers-Joseph Interface Condition, Xiaoming He, Jian Li, Yanping Lin, Ju Ming Jan 2015

A Domain Decomposition Method For The Steady-State Navier-Stokes-Darcy Model With Beavers-Joseph Interface Condition, Xiaoming He, Jian Li, Yanping Lin, Ju Ming

Mathematics and Statistics Faculty Research & Creative Works

This paper proposes and analyzes a Robin-type multiphysics domain decomposition method (DDM) for the steady-state Navier-Stokes-Darcy model with three interface conditions. In addition to the two regular interface conditions for the mass conservation and the force balance, the Beavers-Joseph condition is used as the interface condition in the tangential direction. The major mathematical difficulty in adopting the Beavers-Joseph condition is that it creates an indefinite leading order contribution to the total energy budget of the system [Y. Cao et al., Comm. Math. Sci., 8 (2010), pp. 1-25; Y. Cao et al., SIAM J. Numer. Anal., 47 (2010), pp. 4239-4256]. In …

Go to article

Dynamic Phases, Pinning, And Pattern Formation For Driven Dislocation Assemblies, Caizhi Zhou, Charles Reichhardt, Cynthia Olson Reichhardt, Irene J. Beyerlein Jan 2015

Dynamic Phases, Pinning, And Pattern Formation For Driven Dislocation Assemblies, Caizhi Zhou, Charles Reichhardt, Cynthia Olson Reichhardt, Irene J. Beyerlein

Materials Science and Engineering Faculty Research & Creative Works

We examine driven dislocation assemblies and show that they can exhibit a set of dynamical phases remarkably similar to those of driven systems with quenched disorder such as vortices in superconductors, magnetic domain walls, and charge density wave materials. These phases include pinned-jammed, fluctuating, and dynamically ordered states, and each produces distinct dislocation patterns as well as specific features in the noise fluctuations and transport properties. Our work suggests that many of the results established for systems with quenched disorder undergoing plastic depinning transitions can be applied to dislocation systems, providing a new approach for understanding pattern formation and dynamics …

Go to article

Computational Discovery Of Lanthanide Doped And Co-Doped Y₃Al₅O₁₂ For Optoelectronic Applications, Kamal Kumar Choudhary, Aleksandr V. Chernatynskiy, Kiran Mathew, Eric W. Bucholz, Simon R. Phillpot, Susan Sinnott, Richard G. Hennig Jan 2015

Computational Discovery Of Lanthanide Doped And Co-Doped Y₃Al₅O₁₂ For Optoelectronic Applications, Kamal Kumar Choudhary, Aleksandr V. Chernatynskiy, Kiran Mathew, Eric W. Bucholz, Simon R. Phillpot, Susan Sinnott, Richard G. Hennig

Physics Faculty Research & Creative Works

We systematically elucidate the optoelectronic properties of rare-earth doped and Ce co-doped yttrium aluminum garnet (YAG) using hybrid exchange-correlation functional based density functional theory. The predicted optical transitions agree with the experimental observations for single doped Ce:YAG, Pr:YAG, and co-doped Er,Ce:YAG. We find that co-doping of Ce-doped YAG with any lanthanide except Eu and Lu lowers the transition energies; we attribute this behavior to the lanthanide-induced change in bonding environment of the dopant atoms. Furthermore, we find infrared transitions only in case of the Er, Tb, and Tm co-doped Ce:YAG and suggest Tm,Ce:YAG and Tb,Ce:YAG as possible functional materials for …

Go to article

First Prev