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The contour maps of total Helmholtz free energy at (a) and 1200 K (b), respectively. The parallel and vertical axes are, respectively, along and axis. The energy unit is in hartree.
The temperature dependences of lattice parameters and of WZ ZnS. The inlets show the details of negative thermal expansion along and axis under low temperature.
The coefficients of linear thermal expansion for WZ and ZB ZnS. The solid, dotted and dashed lines are for of WZ, and of ZB ZnS, respectively. The star points are from the experimental result of ZB ZnS.
The coefficients of volume thermal expansion for WZ and ZB ZnS. The inlet shows the temperature dependences of the cell volumes for a pair of anion and cation ions of the two phases.
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