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Front. Mater. | doi: 10.3389/fmats.2018.00070

Perspectives on the theory of defects

  • 1Materials Center Leoben Forschung GmbH, Austria
  • 2Physics Department, Texas Tech University, United States

Our understanding of defects in materials science has changed tremendously over the last century. While one hundred years ago they were often ignored by scientists, nowadays they are in the spotlight of scientific interest and whole branches of technology have emerged from their skillful handling. The first part of this article gives a historical overview and discusses why defects are so important for modern material science. In the second part, we review the treatment of defects in semiconductors. We start by explaining the assumptions and approximations involved in ab-initio calculations and then discuss the treatment of defects in materials. In the third part, we focus on defects in metals. We discuss the theoretical treatment of vacancies in metals starting from experimental findings. The impact of improved theoretical techniques on the predictive power is discussed. This is illustrated with the role of vacancies in intermetallic compounds and random alloys. The last section deals with dislocations.

Keywords: First-principles theory, defects in materials, Semiconductors, Metals and alloys, review

Received: 29 Aug 2018; Accepted: 31 Oct 2018.

Edited by:

Carsten Baldauf, Fritz-Haber-Institut, Germany

Reviewed by:

Francesc Illas, University of Barcelona, Spain
Peter Kratzer, Universität Duisburg-Essen, Germany
Christoph Freysoldt, Max-Planck-Institut für Eisenforschung GmbH, Germany  

Copyright: © 2018 Spitaler and Estreicher. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

* Correspondence: Dr. Jürgen Spitaler, Materials Center Leoben Forschung GmbH, Leoben, Austria, juergen.spitaler@mcl.at