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Global structure prediction of phase diagrams

Authors: Conrad Steigemann

Ref.: PhD thesis, Martin-Luther University of Halle-Wittenberg (2020)

Abstract: This dissertation discusses strategies to efficiently search for new materials with specific properties on the example of carbon clathrate structures and binary compounds of the elements aluminum, lanthanum, strontium, titanium and oxygen. Regarding carbon clathrates, very promising properties like superhardness and superconductivity with a high critical temperature have been predicted in the literature. However there has not yet been any experimental proof of them. This motivates the theoretical investigation of the stability of such structures and therefore the theoretical possibility of carbon forming them. First, a global structure prediction approach based on the minima hopping method is presented. Further attempts based on geometrical comparisons with diamond as reference are consequently discussed. The resulting stability ordering of structures is confirmed by calculations based on DFT.

Citations: (Google scholar)

DOI: 10.25673/36150

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Bibtex:

@misc{https://doi.org/10.25673/36150,
  doi = {10.25673/36150},
  url = {https://opendata.uni-halle.de//handle/1981185920/36383},
  author = {Steigemann, Conrad},
  keywords = {530},
  language = {en},
  title = {Global structure prediction of phase diagrams},
  publisher = {Universitäts- und Landesbibliothek Sachsen-Anhalt},
  year = {2020}
}