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Variational Principle for Mass Transport.

Dallas R Trinkle1

  • 1Department of Materials Science and Engineering, University of Illinois, Urbana-Champaign, Illinois 61801, USA.

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This summary is machine-generated.

A new variation principle unifies mass transport calculations in solids, recasting coefficients as minima. This approach applies to all systems and enables new approximation methods with error estimation.

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Area of Science:

  • Solid-state physics
  • Materials science
  • Computational physics

Background:

  • Mass transport in solids is crucial for material properties and performance.
  • Existing computational methods for diffusion often lack a unifying theoretical framework.
  • Understanding diffusion mechanisms is key to designing new materials.

Purpose of the Study:

  • To derive a general variation principle for mass transport in solids.
  • To unify diverse computational approaches for diffusion modeling.
  • To provide a framework for developing new approximation methods with error estimation.

Main Methods:

  • Derivation of a variation principle for mass transport.
  • Recasting transport coefficients as minima of local thermodynamic average quantities.
  • Demonstration of independence from specific diffusion mechanisms.

Main Results:

  • A unified variational principle applicable to both amorphous and crystalline solids.
  • Transport coefficients are expressed as minima of local thermodynamic averages.
  • The principle provides a new physical interpretation of the Green function.
  • Quantification of the accuracy of competing diffusion approaches.

Conclusions:

  • The derived variational principle offers a unified and general approach to mass transport in solids.
  • This framework facilitates the development of novel, error-quantified approximation methods for diffusion.
  • The principle provides new physical insights into transport phenomena and computational methods.