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Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
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Imagine taking a large number of identical...
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A crystal's internal structure is an orderly array of atoms, ions, or molecules, and the details of this array significantly influence the solid's properties. In a crystal, periodically repeating 'structural motifs' - which could be atoms, molecules, or groups thereof - create a 'space lattice.' This is essentially a three-dimensional, infinite array of points, each surrounded by its neighbors in an identical way, forming the basic structure of the crystal.A 'unit cell' is a theoretical...
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Published on: September 17, 2021

Data structure and movement for lattice-based simulations.

Aniruddha G Shet1, Shahajhan H Sorathiya, Siddharth Krithivasan

  • 1Parallel Computing Lab, Intel Labs, Bangalore 560103, India.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|August 16, 2013
PubMed
Summary
This summary is machine-generated.

The study reveals that current data structures for the lattice Boltzmann model (LBM) are suboptimal. A new hybrid data layout, informed by physical symmetry, is proposed as an optimal solution for LBM simulations.

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Area of Science:

  • Computational physics
  • Scientific computing
  • Data structures

Background:

  • The Lattice Boltzmann Model (LBM) is a powerful computational fluid dynamics method.
  • Existing data structure paradigms in computer science are often suboptimal for LBM.

Purpose of the Study:

  • To propose an optimal data structure for the Lattice Boltzmann Model.
  • To leverage physical symmetry requirements for improved computational efficiency.

Main Methods:

  • Investigated physical symmetry requirements for LBM hydrodynamics recovery.
  • Developed a novel hybrid data layout: structure of an array of structures.
  • Analyzed the optimality of the proposed data structure.

Main Results:

  • The proposed hybrid data structure is optimal for the Lattice Boltzmann Model.
  • Demonstrated a connection between group theoretic symmetry and data structure construction.

Conclusions:

  • Recommends a shift from conventional data structures to symmetry-informed designs in LBM.
  • Highlights potential benefits for broader grid-based computational methods.