Defect-induced tetragonalization of the orthorhombic TiSi[sub 2] C49 phase: X-ray diffraction and first principles calculations

La Via, F.; Grimaldi, M. G.; Migas, D. B.; Miglio, Leo
February 2001
Applied Physics Letters;2/5/2001, Vol. 78 Issue 6, p739
Academic Journal
We discuss the rather scattered predictions on the orthorhombic lattice parameters for the C49 TiSi[sub 2] phase, which are reported in the literature. New and accurate x-ray diffraction measurements and ab initio calculations are presented. Both agree in indicating that the density is higher than the one commonly assumed and it is close to the stable C54 phase. An unexpected tetragonalization of the orthorhombic cell has been observed and the theoretical analysis shows that this phenomenon could be originated by the massive presence of stacking faults. © 2001 American Institute of Physics.


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