High-pressure phase transitions of TiN: an ab initio constant pressure study

Durandurdu M.

PHILOSOPHICAL MAGAZINE, vol.95, no.22, pp.2376-2384, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 95 Issue: 22
  • Publication Date: 2015
  • Doi Number: 10.1080/14786435.2015.1056855
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2376-2384
  • Abdullah Gül University Affiliated: Yes


An ab initio constant pressure molecular dynamics technique is carried out to explore the behaviour of rock salt-structured titanium nitride (TiN) under pressure. Two successive phase transformations are successfully observed in the dynamical simulations. The first one is an isostructural phase transition accompanied by an anomalous volume compression without any symmetry breaking. The second one is a reconstructive phase transformation into a CsCl-type structure. For the first time, the previously proposed two-phase transformations for TiN are confirmed through the simulations.