A5033867554- nanoparticles nucleation surface interactions
- Microstructure and mechanical properties
- Nuclear Physics and Applications
- Radiation Detection and Scintillator Technologies
- Surface and Thin Film Phenomena
- High Temperature Alloys and Creep
- Theoretical and Computational Physics
- Intermetallics and Advanced Alloy Properties
- Advanced Materials Characterization Techniques
- Radioactivity and Radon Measurements
- Nuclear Materials and Properties
- Graphite, nuclear technology, radiation studies
- Nuclear reactor physics and engineering
- Geophysical Methods and Applications
- Material Dynamics and Properties
- Radiation Therapy and Dosimetry
- Metal and Thin Film Mechanics
- Advanced Chemical Physics Studies
- Radiation Dose and Imaging
- Chemical and Physical Properties of Materials
- Ionic liquids properties and applications
- Advanced Radiotherapy Techniques
- Ion-surface interactions and analysis
- Advanced Physical and Chemical Molecular Interactions
- Granular flow and fluidized beds
Ferdowsi University of Mashhad
2007-2023
Bechtel (United States)
2016
University of Michigan
1989-1997
American Ceramic Society
1995
Massachusetts Institute of Technology
1983-1988
We present two simple, but accurate, techniques for calculating the finite-temperature atomic structure and free energy of any solid defect (point or extended). The equilibrium thermodynamic properties defects in solids are obtained self-consistently by minimizing rree with respect to coordinates atoms. Application methods a perfect crystal one vacancy show that both yield excellent agreement Monte Carlo calculations temperatures up at least 75% melting point.
The enthalpies of formation metastable fcc Ag-Cu solid solutions, produced by ball milling elemental powders, were determined differential scanning calorimetry. Experimental thermodynamic data for these alloys and the equilibrium phases are compared with both calculation phase diagrams (CALPHAD) atomistic simulation predictions. simulations performed using free-energy minimization method (FEMM). FEMM determination diagram enthalpy lattice parameters solutions in good agreement experimental...
A classical potential for ZrC is developed in the form of a modified second-moment approximation with emphasis on strong directional dependence C–Zr interactions. The model has minimal set parameters, 4 pure metal and 6 cross interactions, which are fitted to database cohesive energies B1–, B2–, B3–ZrC, heat formation, most importantly, atomic force constants B1–ZrC from first-principles calculations. then extensively tested against various physical properties, none were considered fitting....
We present results of variational calculations the Helmholtz free energy and thermodynamic properties a series metallic liquids solids (Ag, Au, Cu, Ni, Pd, Pt) described by embedded-atom-method potentials. For solids, we use procedure based on an Einstein-model reference state. The energies are calculated with approximate method proposed Ross. At respective melting points, for within about 1% accurate Monte Carlo (MC) same interaction potentials, both fluid solid. average error in points...
The vacancy formation thermodynamics in six FCC metals Ag, Au, Cu, Ni, Pd and Pt are determined from atomistic simulations as a function of temperature. investigation is performed using the embedded atom method interatomic potentials finite temperature properties within local harmonic quasiharmonic frameworks. dependence free energy, entropy, enthalpy volume determined. authors find that energy can make significant contribution to concentration at high temperatures. An additional goal study...
We have made a detailed comparison between three competing methods for determining the free energies of solids and their defects: thermodynamic integration Monte Carlo (TIMC) data, quasiharmonic (QH) model, free-energy-minimization (FEM) method. The accuracy these decreases from TIMC to QH FEM method, while computational efficiency improves in that order. All yield perfect crystal lattice parameters at finite temperatures which are good agreement different Cu interatomic potentials [embedded...
Atomistic simulations of segregation to the (100) free surface in Ni-Cu alloys have been performed for a wide range temperatures and compositions within solid-solution region alloy phase diagram. In addition surface-segregation profile, structures, energies, enthalpies, entropies were determined. These framework free-energy simulation method, which an approximate functional is minimized with respect atomic coordinates atomic-site occupation. For all bulk...
Fracture mechanics based stress corrosion testing in high-temperature, high purity water was conducted on a Ni-33 at% Cr (30.7 wt%) binary alloy heat treated to produce different degrees of strength via long range order. The as-fabricated and 475°C/200 h aged samples did not exhibit cracking (SCC) at the test conditions (338°C, KI = 33 MPa√m, 12 SCC H2/kg H2O), but 475°C/2,000 h sample susceptible. Similar effect “cold work,” increased hardness, higher strength, decreased ductility...
Abstract Atomistic simulations of segregation to the ∑5 [001] twist boundary in Ni-Cu alloys have been performed for a wide range temperature and composition all within solid solution region phase diagram. In addition grain profile, structures, free energies, enthalpies, entropies were determined. These framework energy simulation method, which an approximate functional is minimized with respect atomic coordinates site occupation. For alloy bulk compositions (0.05≤ C ≤0.95) temperatures...