Closing the gap between atomic-scale lattice deformations and continuum elasticity

Research output: Contribution to journalResearch articleContributedpeer-review


  • Marco Salvalaglio - , TUD Dresden University of Technology (Author)
  • Axel Voigt - , TUD Dresden University of Technology (Author)
  • Ken R. Elder - , Oakland University (Author)


Crystal lattice deformations can be described microscopically by explicitly accounting for the position of atoms or macroscopically by continuum elasticity. In this work, we report on the description of continuous elastic fields derived from an atomistic representation of crystalline structures that also include features typical of the microscopic scale. Analytic expressions for strain components are obtained from the complex amplitudes of the Fourier modes representing periodic lattice positions, which can be generally provided by atomistic modeling or experiments. The magnitude and phase of these amplitudes, together with the continuous description of strains, are able to characterize crystal rotations, lattice deformations, and dislocations. Moreover, combined with the so-called amplitude expansion of the phase-field crystal model, they provide a suitable tool for bridging microscopic to macroscopic scales. This study enables the in-depth analysis of elasticity effects for macroscale and mesoscale systems taking microscopic details into account.


Original languageEnglish
Article number48
Number of pages9
Journalnpj computational materials
Publication statusPublished - 11 Apr 2019
Externally publishedYes

External IDs

Scopus 85064241842
ORCID /0000-0002-4217-0951/work/142237410