Acta Crystallographica Section B

Structural Science

Volume 56, Part 3 (June 2000)

research papers

Acta Cryst. (2000). B56, 369-376 [ doi:10.1107/S0108768199016420 ]

Structures and physical properties of -FeSi-type and CsCl-type RuSi studied by first-principles pseudopotential calculations

L. Vocadlo, G. D. Price and I. G. Wood

Abstract: An investigation of the relative stability of the two known polymorphs of RuSi, having the [epsilon] -FeSi and CsCl structures, has been made by first-principles pseudopotential calculations. The resulting cell volumes and fractional coordinates at P = 0 are in good agreement with experiment. Application of high pressure to the -FeSi phase of RuSi is predicted to produce a structure having almost perfect sevenfold coordination. However, it appears that RuSi having the CsCl-type structure will be the thermodynamically most stable phase for pressures greater than 3.6 GPa. Fitting of the calculated internal energy versus volume to a fourth-order logarithmic equation of state led to values (at T = 0 K) for the bulk modulus, K₀, of 202 and 244 GPa for the [epsilon] -FeSi and CsCl phases, respectively, in excellent agreement with experiment. Band-structure calculations for both phases are also presented.

Keywords: Pseudopotential calculations; Polymorphism; Ruthenium silicide.