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On the structural stability of CeN at high pressures: Ab initio calculations
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10.1063/1.4803884
/content/aip/journal/jap/113/19/10.1063/1.4803884
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/19/10.1063/1.4803884

Figures

Image of FIG. 1.
FIG. 1.

The c/a ratio and z-parameter of B10 phase of CeN as a function of pressure. The vertical line indicates that for pressures ≥200 GPa the optimum value of ratio and the z parameter of B10 phase become 1/√2 and 0.5, respectively.

Image of FIG. 2.
FIG. 2.

Enthalpy of B1 and B10 phases relative to that of B2 phase for CeN at various pressures. For pressures ≥200 GPa, the optimum value of axial ratio and z parameter of B10 phase become 1/√2 and 0.5, respectively, indicating that the B10 phase reduces to B2 structure.

Image of FIG. 3.
FIG. 3.

Theoretically determined isotherm of CeN. Also shown are experimental data for comparison.

Image of FIG. 4.
FIG. 4.

Theoretically calculated elastic constants of CeN single crystal in B1 phase as a function of pressure.

Image of FIG. 5.
FIG. 5.

Theoretically determined phonon spectra of CeN in B1 phase at zero pressure. The projected phonon density of states is also plotted in the right side.

Image of FIG. 6.
FIG. 6.

Theoretically calculated phonon spectra and projected phonon density of states of CeN in B1, B10, and B2 phases at ∼60 GPa, i.e., around the theoretical B1 → B10 transition pressure.

Image of FIG. 7.
FIG. 7.

Theoretically calculated phonon spectra and projected phonon density of states of CeN in B2 phase at ∼225 GPa, i.e., just above the theoretical B10 → B2 transition pressure.

Image of FIG. 8.
FIG. 8.

The square of the acoustic phonon frequency at X and (1/2 0 1/2) point in the Brillouin zone of B1 phase and at M point in the Brillouin zone of B2 phase as function of pressure.

Image of FIG. 9.
FIG. 9.

The calculated angle dispersive x-ray diffraction of B1, B2, and B10 phases of CeN at ∼75 GPa.

Image of FIG. 10.
FIG. 10.

Enthalpy of B1 and B10 phases relative to that of B2 phase for LaN at various pressures.

Image of FIG. 11.
FIG. 11.

Optimized c/a ratio and z parameter of B10 phase in LaN. Also plotted the experimental data.

Tables

Generic image for table
Table I.

Comparison of theoretical and experimental values of equation of state parameters of B1, B10, and B2 phases of CeN at zero pressure.

Generic image for table
Table II.

Elastic constants of CeN for B1 phase at zero pressure.

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/content/aip/journal/jap/113/19/10.1063/1.4803884
2013-05-20
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the structural stability of CeN at high pressures: Ab initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/19/10.1063/1.4803884
10.1063/1.4803884
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