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Improving Atomistic Simulations With Machine Learning [Slides]
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Atomistic Simulations of Hydrogen Distribution in Fe-C Steels
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Atomistic Simulations of Liquid/Metal Interfaces with Applications to Active Brazing
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Atomistic Simulations of Pore Collapse Initiation and Propagation in HMX
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Quantum-accurate Large-scale Atomistic Simulation of Materials with LAMMPS and FitSNAP
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Atomistic Simulations of the Effect of Alloying on Solid/Liquid Interfacial Free Energies
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Large-scale Quantum-accurate Atomistic Simulation of Plasma-facing Materials for Fusion Energy
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Atomistic Simulations of Active Brazing
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Recent Atomistic Simulations at Sandia - Hydrogen Materials Consortium (H-Mat)
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Atomistic Simulations of Pore Collapse Initiation and Deflagration in HMX
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Atomistic Simulations of Active Brazing
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Atomistic Simulation of Subcritical Crack Growth in Glass in Vacuum
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Understanding the unique reactivity of Cu for electrochemical CO2 reduction through atomistic simulations
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Deep Planet Chemistry from Atomistic Simulation: Phase Equilibria Without Mapping Free Energy
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Atomistic Simulations and Experimental Analysis of the Effect of Ti Additions on the Structure of NiAl
The Bozzolo-Ferrante-Smith (BFS) semiempirical method for alloy energetics is applied to the study of ternary additions to NiAl alloys. A detailed description of the method and its application to alloy design is given. Two different approaches are used in the analysis of the effect of Ti additions to NiAl. First, a thorough analytical study is performed, where the energy of formation, lattice parameter and bulk modulus are calculated for hundreds of possible atomic distributions of Ni, Al and Ti. Substitutional site preference schemes and formation of precipitates are thus predicted and analyzed. The second approach used consists of the determination of temperature effects on the final results, as obtained by performing a number of large scale numerical simulations using the Monte Carlo - Metropolis procedure and BFS for the calculation of the energy at every step in the simulation. The results indicate a sharp preference of Ti for Al sites in Ni-rich NiAl alloys and the formation of ternary Heusler precipitates beyond the predicted solubility limit of 5 at. % Ti. Experimental analysis of three NiAl+Ti alloys confirms the theoretical predictions.
Atomistic Simulations of Ti Additions to NiAl
The development of more efficient engines and power plants for future supersonic transports depends on the advancement of new high-temperature materials with temperature capabilities exceeding those of Ni-based superalloys. Having theoretical modelling techniques to aid in the design of these alloys would greatly facilitate this development. The present paper discusses a successful attempt to correlate theoretical predictions of alloy properties with experimental confirmation for ternary NiAl-Ti alloys. The B.F.S. (Bozzolo-Ferrante-Smith) method for alloys is used to predict the solubility limit and site preference energies for Ti additions of 1 to 25 at.% to NiAl. The results show the solubility limit to be around 5% Ti, above which the formation of Heusler precipitates is favored. These results were confirmed by transmission electron microscopy performed on a series of NiAl-Ti alloys.
'Atomistic' Simulation of Decanano Devices
When the devices are scaled to decanano dimensions the discreteness of charge and matter introduces significant 'intrinsic' parameter fluctuations. Atomic level 3D process and device modelling on statistical scale is required to understand the effects, the scale of the fluctuations and to design fluctuation resistant devices.