A5008100311- Microstructure and mechanical properties
- Advanced Materials Characterization Techniques
- Nuclear reactor physics and engineering
- Chemical and Physical Properties in Aqueous Solutions
- Spectroscopy and Quantum Chemical Studies
- Semiconductor materials and devices
- Copper Interconnects and Reliability
- Boron and Carbon Nanomaterials Research
- Aluminum Alloy Microstructure Properties
- Reservoir Engineering and Simulation Methods
- High Temperature Alloys and Creep
- Modeling and Simulation Systems
- Surface and Thin Film Phenomena
- Silicon Carbide Semiconductor Technologies
- Chemical Thermodynamics and Molecular Structure
- Granular flow and fluidized beds
- Nuclear Physics and Applications
- High-Velocity Impact and Material Behavior
- Distributed and Parallel Computing Systems
- Nuclear Materials and Properties
- Chemical Reaction Mechanisms
- Nuclear materials and radiation effects
- Microstructure and Mechanical Properties of Steels
- Metal and Thin Film Mechanics
- Semiconductor materials and interfaces
Idaho National Laboratory
2021
Oak Ridge National Laboratory
2010-2013
Arizona State University
2009
Brigham Young University
2000-2001
Délégation Alpes
1986
In body-centered cubic (bcc) crystals, ${1}{2}111$ screw dislocations exhibit high intrinsic lattice friction as a consequence of their non-planar core structure, which results in periodic energy landscape known the Peierls potential, $U_P$. The main features determining plastic flow, including its stress and temperature dependences, can be derived directly from this hence importance. Letter, we use thermodynamic integration to provide full extension $U_P$ for bcc Fe. We compute free path...
This work presents first principle calculations to understand the adsorption, clustering, migration, and reaction of Pd on three different surfaces 3C-SiC ({111}, {100} C-terminated, Si-terminated). The were chosen based upon experimental theoretical work. preferably binds Si-terminated has higher migration energies these surfaces. low non-Si-terminated facilitating creation clusters. About 0.5 eV is gained per atom added a cluster. Reaction mechanisms are reported for reacting On...
Macroscopic and microscopic thermodynamic quantities (equilibrium constants enthalpy, entropy, heat capacity changes) for proton ionization from protonated 4-aminobenzoic acid in aqueous (H2O D2O) solutions at temperatures 298.15 to 393.15 K have been determined by a combination of NMR, potentiometric, calorimetric methods. There are mathematical relationships between the associated with macroscopic reactions. The reactions occurring during much better understood examining rather than...
We calculate the vibrational spectra of straight screw and edge dislocations in several body-centered cubic (bcc) (Mo Fe) face-centered (fcc) (Cu Al) metals within harmonic approximation. take advantage translational symmetry to efficiently their phonon eigenstates limit. This allows us low-temperature contribution heat capacity each respective metal, show that dominant temperature dependence below 5 K is linear. Comparison with measurements heavily cold-worked Cu reveals very good agreement...
Ab initio methods have been used to investigate the properties of Pd as impurity in bulk SiC at five charged states within framework density functional theory using local spin approximation. It was found that interstitials and substitutionals similar energy their intrinsic counterparts. In addition, substitutes for a vacancy, di-vacancy, tri-vacancy with energies. diffuses through via an interstitial mechanism employing tetrahedral sites can substitute Si C positive states. Removing...
e aux temperatures f i n s .