Computational search for the real tetragonal $B_{50}$

Publisher Website

15 February 1992

journal article
research article
Published by American Physical Society (APS) in Physical Review B

Vol. 45 (7) , 3248-3251
https://doi.org/10.1103/physrevb.45.3248

Abstract

Using an expansion of ∼12 700 plane waves, we calculate the lattice constants and heat of formation of tetragonal

B_{50}

,

B_{48}

C_{2}

(

B_{50}

C_{2}

)_{α}

, (

B_{50}

C_{2}

)_{β}

, (

B_{52}

C_{2}

)_{α}

, and (

B_{52}

C_{2}

)_{β}

. Of these only (

B_{50}

C_{2}

)_{β}

has both a and c within 1% of their x-ray values as well as having, by far, the least negative heat of formation.

Keywords

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