Phase transformation and crystal structure of IrTi

Y. Yamabe-Mitarai, T. Hara, M. J. Phasha, P. E. Ngoepe, H. K. Chikwanda

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


Composition and temperature dependence of the crystal structure of IrTi with Ti content of 46-61 at.% was investigated using high-temperature X-ray diffraction analysis. Single-point energy calculations and geometry optimization were carried out based on first-principles calculations to understand the phase stability and transformation. Using X-ray diffraction analyses, a CsCl-type B2 structure was found in Ir-61 at.% Ti at room temperature; on the other hand, an orthorhombic structure in the alloys with Ti content below 58 at.%. The atomic positions obtained through first-principles calculations suggested a distorted L1 0 structure refined as a new orthorhombic (Cmmm #65) structure. The orthorhombic structure changed to almost a tetragonal structure with rising temperature and finally to a distorted B2 structure above 873 K in Ir-46-58Ti alloys.

Original languageEnglish
Pages (from-to)26-33
Number of pages8
Publication statusPublished - 2012 Dec
Externally publishedYes


  • A. Intermetallics, miscellaneous
  • B. Martensitic transformations
  • D. Martensitic structure
  • E. ab-initio calculations
  • F. Diffraction

ASJC Scopus subject areas

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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