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Structure determination of ultra dense magnesium borohydride: A first-principles study
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10.1063/1.4807851
/content/aip/journal/jcp/138/21/10.1063/1.4807851
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/21/10.1063/1.4807851

Figures

Image of FIG. 1.
FIG. 1.

(a) Structure of 4/ Mg(BH). (b) Phonon dispersion curve of 4/ Mg(BH) at 5 GPa. (c) Structure of Mg(BH). (d) Phonon dispersion curve of Mg(BH) at ambient pressure.

Image of FIG. 2.
FIG. 2.

(a) Calculated XRD spectrum of Mg(BH) at 6 GPa. (b) Experiment XRD at 7.7 GPa (λ = 0.36814 Å). (c) Calculated XRD spectrum of Mg(BH) at 4 GPa. (d) Experiment XRD at 3.8 GPa (λ = 0.70040 Å).

Image of FIG. 3.
FIG. 3.

Enthalpy difference curves of 622 (-phase), 4 , , -31, 4/, and 222 structures. The structure is the predicted ground state of Mg(BH). The inset at the bottom shows the calculated volume collapse from -phase (622) to -phase (), and then to -phase (-31), respectively.

Image of FIG. 4.
FIG. 4.

Simulated X-ray diffraction spectrum (λ = 0.36814 Å) for (a) 4/ and (b) Mg(BH) at ambient pressure.

Image of FIG. 5.
FIG. 5.

Simulated neutron diffraction spectrum (λ = 1.00000 Å) of (a) 4/ and (b) Mg(BH) at ambient pressure. The different peaks in intensity or peak position between (a) and (b) have been labeled by orange up triangles.

Image of FIG. 6.
FIG. 6.

Calculated (solid symbols) and experimental (open square symbols) Raman active phonon frequencies of -31 structure (-phase) as functions of pressure. The open stars represent the Raman peaks not belonging to -phase, although they were observed in experiment. The inset shows the structure of -31 Mg(BH).

Image of FIG. 7.
FIG. 7.

The pressure dependence of volume and corresponding fitted curve by using Birch-Murnaghan equation of state, which are compared with Exp. 1 and Exp. 2. The inset shows the pressure dependence of enthalpy of -31 relative to calculated with vdW-DF.

Image of FIG. 8.
FIG. 8.

Bond angle and bond length of ((a) and (b)) and -31 Mg(BH) ((c) and (d)) as a function of pressure.

Tables

Generic image for table
Table I.

Lattice parameters (in unit of Å) and atom positions (fractional coordinates) of structure at 6 GPa and -31 structure at 10 GPa, respectively.

Generic image for table
Table II.

Calculated Raman frequency and its fitted pressure derivative (d/dp) of -31 Mg(BH), which are compared with experimental data during compression and decompression.

Generic image for table
Table III.

Bulk modulus ( in GPa), its pressure derivative ( ) and volume (V) of Mg(BH) at ambient pressure obtained from fitting Birch-Murnaghan equation of state, which are compared with Exp. 1.

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/content/aip/journal/jcp/138/21/10.1063/1.4807851
2013-06-05
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure determination of ultra dense magnesium borohydride: A first-principles study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/21/10.1063/1.4807851
10.1063/1.4807851
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