Published in
American Physical Society, Physical Review Letters, 13(81), p. 2723-2726, 1998
DOI: 10.1103/physrevlett.81.2723
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Sevenfold Coordinated MgSe: Experimental Internal Atom Position Determination to 146 GPa, Diffraction Studies to 202 GPa, and Theoretical Studies to 500 GPa
,
Jay C. Molstad,
Steven S. Trail,
Francis J. Disalvo Jr,
P. E. van Camp
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Abstract
MgSe has been studied using energy dispersive x-ray diffraction to 202 GPa and local density approximation and ultrasoft pseudopotentials to 500 GPa. MgSe undergoes a ``continuous'' phase transformation from the rocksalt to FeSi ( $B28$) beginning at around $99\ifmmode±\else\textpm\fi{}8\mathrm{GPa}$ and approaching sevenfold coordination at 202 GPa. Theoretical computation finds the $B28$ transition beginning at 58 GPa followed by a transition to an orthorhombic distortion of the $B2$ structure at 429 GPa.