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High pressure equation of state and ideal compressive and tensile strength of MgO single crystal: Ab-initio calculations
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10.1063/1.4811232
/content/aip/journal/jap/113/23/10.1063/1.4811232
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/23/10.1063/1.4811232

Figures

Image of FIG. 1.
FIG. 1.

The representation of fcc cell (B1) of MgO as bct cell (cell bounded by dark solid lines). The small and big spheres show the oxygen and magnesium atoms, respectively.

Image of FIG. 2.
FIG. 2.

Total energy as a function of lateral lattice parameter of bct cell strained along [001] direction by e = 0.093. The thin vertical line marks the minimum energy and corresponding lateral lattice parameter.

Image of FIG. 3.
FIG. 3.

The enthalpy of B2 phases relative that of B1 phase as a function of pressure.

Image of FIG. 4.
FIG. 4.

The comparison of theoretically determined 300 K isotherm of B1 phase of MgO with experimental data.

Image of FIG. 5.
FIG. 5.

The comparison of theoretically determined isentrope of B1 phase of MgO with experimental data.

Image of FIG. 6.
FIG. 6.

The theoretical Hugoniot of MgO for B1 phase plotted in (a) pressure-density and (b) U-U plane. Experimental data have also been plotted for comparison.

Image of FIG. 7.
FIG. 7.

Total energy versus strain plot of MgO single crystal strained along [001] direction under uniaxial strain condition. Also displayed is the corresponding uniaxial stress along [001] direction.

Image of FIG. 8.
FIG. 8.

Various elastic moduli as a function of strain for MgO single crystal strained along [001] direction under uniaxial strain condition. Application of strain distorts the fcc lattice to fct or equivalently to a bct lattice. The elastic moduli at various strains have been calculated for bct lattice. The two thin vertical lines intercepting the strain axis at −0.22 and 0.19 displays the strains at which mechanical failure occurs under compression and tension, respectively. The stresses corresponding to these strains as shown in Figure 6 are −293 GPa and 20 GPa, respectively.

Image of FIG. 9.
FIG. 9.

Total energy versus strain plot of MgO single crystal strained along [001] direction under uniaxial stress condition. Also displayed is the corresponding uniaxial stress along [001] direction.

Image of FIG. 10.
FIG. 10.

Various elastic moduli as a function of strain for MgO single crystal strained along [001] direction under uniaxial stress condition. The two thin vertical lines intercepting the strain axis at −0.18 and 0.12 displays the strains at which mechanical failure occurs under compression and tension, respectively. The stresses corresponding to these strains as shown in Figure 8 are −123 GPa and 11 GPa, respectively.

Tables

Generic image for table
Table I.

Comparison of theoretical and experimental values of physical properties of MgO at ambient condition.

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/content/aip/journal/jap/113/23/10.1063/1.4811232
2013-06-18
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High pressure equation of state and ideal compressive and tensile strength of MgO single crystal: Ab-initio calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/23/10.1063/1.4811232
10.1063/1.4811232
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