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Title: Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

In this paper, we provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a 'dislon'. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron–dislocation and phonon–dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories are derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron–phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation's long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronicmore » structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials' functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.« less
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [4] ; ORCiD logo [3] ;  [5] ;  [2]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering and Dept. of Nuclear Science and Engineering
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
  3. Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Material Sciences Dept.
  4. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
  5. Pennsylvania State Univ., University Park, PA (United States). Dept of Physics
Publication Date:
Report Number(s):
BNL-203421-2018-JAAM
Journal ID: ISSN 1367-2630
Grant/Contract Number:
SC0012704; SC0001299; FG02-09ER46577; AC02-98CH10886
Type:
Accepted Manuscript
Journal Name:
New Journal of Physics
Additional Journal Information:
Journal Volume: 20; Journal Issue: 2; Journal ID: ISSN 1367-2630
Publisher:
IOP Publishing
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Defense Advanced Research Projects Agency (DARPA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
OSTI Identifier:
1430870