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Generating Derivative Structures From Multilattices: Algorithm And Application To Hcp Alloys, Gus L. W. Hart, Rodney W. Forcade
Generating Derivative Structures From Multilattices: Algorithm And Application To Hcp Alloys, Gus L. W. Hart, Rodney W. Forcade
Faculty Publications
We present an algorithm for generating all derivative superstructures of a nonprimitive parent lattice. The algorithm has immediate application in important materials design problems such as modeling hexagonal-close-packed (hcp) alloys. Extending the work of Hart and Forcade [Phys. Rev. B 77, 224115 (2008)] (which applies only to Bravais lattices), this approach applies to arbitrary multilattices. The algorithm enumerates superlattices and atomic configurations using permutation groups rather than direct geometric comparisons. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The algorithm is very efficient; the run time scales linearly with …
Algorithm For Generating Derivative Structures, Gus L. W. Hart, Rodney W. Forcade
Algorithm For Generating Derivative Structures, Gus L. W. Hart, Rodney W. Forcade
Faculty Publications
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found.
Algorithm Refinement For Fluctuating Hydrodynamics, Alejandro Garcia, S. Williams, J. B. Bell
Algorithm Refinement For Fluctuating Hydrodynamics, Alejandro Garcia, S. Williams, J. B. Bell
Faculty Publications
This paper introduces an adaptive mesh and algorithm refinement method for fluctuating hydrodynamics. This particle-continuum hybrid simulates the dynamics of a compressible fluid with thermal fluctuations. The particle algorithm is direct simulation Monte Carlo (DSMC), a molecular-level scheme based on the Boltzmann equation. The continuum algorithm is based on the Landau–Lifshitz Navier–Stokes (LLNS) equations, which incorporate thermal fluctuations into macroscopic hydrodynamics by using stochastic fluxes. It uses a recently developed solver for the LLNS equations based on third-order Runge–Kutta. We present numerical tests of systems in and out of equilibrium, including time-dependent systems, and demonstrate dynamic adaptive refinement by the …
A Consistent Boltzmann Algorithm, Alejandro Garcia, F. Alexander, B. Alder
A Consistent Boltzmann Algorithm, Alejandro Garcia, F. Alexander, B. Alder
Faculty Publications
The direct simulation Monte Carlo method for the Boltzmann equation is modified by an additional displacement in the advection process and an enhanced collision rate in order to obtain the exact hard sphere equation of state at all densities. This leads to consistent thermodynamic and transport properties in the low density (Boltzmann) regime. At higher densities transport properties are comparable to the predictions of the Enskog model. The algorithm is faster than molecular dynamics at low and moderate densities and readily run on a parallel architecture