Density functional theory based calculations for high pressure research

Winkler, Björn; Milman, Victor

doi:10.1515/zkri-2013-1650

Cited by 16 publications

(22 citation statements)

References 55 publications

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“…The full (open) black and full red (open blue) symbols represent experimental (theoretical) data from the β and α phases of Mg 2 N 4 . The slightly higher volume obtained from the DFT calculations, compared to the experimental values, shows the underbinding in GGA 26 …”

Section: Resultsmentioning

confidence: 72%

Synthesis of magnesium-nitrogen salts of polynitrogen anions

et al. 2019

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The synthesis of polynitrogen compounds is of fundamental importance due to their potential as environmentally-friendly high energy density materials. Attesting to the intrinsic difficulties related to their formation, only three polynitrogen ions, bulk stabilized as salts, are known. Here, magnesium and molecular nitrogen are compressed to about 50 GPa and laser-heated, producing two chemically simple salts of polynitrogen anions, MgN4 and Mg2N4. Single-crystal X-ray diffraction reveals infinite anionic polythiazyl-like 1D N-N chains in the crystal structure of MgN4 and cis-tetranitrogen N44− units in the two isosymmetric polymorphs of Mg2N4. The cis-tetranitrogen units are found to be recoverable at atmospheric pressure. Our results respond to the quest for polynitrogen entities stable at ambient conditions, reveal the potential of employing high pressures in their synthesis and enrich the nitrogen chemistry through the discovery of other nitrogen species, which provides further possibilities to design improved polynitrogen arrangements.

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Section: Resultsmentioning

confidence: 72%

Synthesis of magnesium-nitrogen salts of polynitrogen anions

et al. 2019

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“…The agreement between the experimentally determined and computed C ij is typical for the accuracy of DFT-based models: a discussion on the role of the choice for the exchangecorrelation potential has been presented by Winkler & Milman (2014). Fig.…”

Section: Figure 10mentioning

confidence: 83%

Lattice dynamics and elasticity of SrCO₃

et al. 2016

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The lattice dynamics and elasticity of synthetic SrCO3 have been investigated by a combination of ab initio lattice dynamics calculations, microcalorimetry, Raman spectroscopy, X‐ray thermal diffuse scattering and high‐resolution inelastic X‐ray scattering. The results of density functional based calculations were in all cases in good agreement with experiment. For the spectroscopic investigations, peak positions and intensities are well reproduced by the density functional theory model. Experimentally determined intensity distributions in thermal diffuse scattering maps differ from the theoretical distribution only in the (HK0) plane, a fact that is attributed to stacking disorder. As the model is accurate and reliable, the complete elastic stiffness tensor is predicted and, on the basis of these results, the anisotropy of the sound velocities is discussed, also in relation to the anisotropy in other carbonate systems.

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“…HEAs with complex compositions are a challenge for theoretical simulations, but it is quite encouraging that much exciting work has been successfully done on HEAs [ 23 , 75 ]. In the high-pressure community, many calculation methods have also been successfully established to handle materials under high pressure [ 76 , 77 , 78 ]. Theoretical simulations definitely will continue to play a vital part in predicting new phenomena and in interpreting elusive experimental results of HEAs.…”

Section: Conclusion and Outlooksmentioning

confidence: 99%

High-Pressure Induced Phase Transitions in High-Entropy Alloys: A Review

Zhang

Lou

Cheng

et al. 2019

Entropy

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High-entropy alloys (HEAs) as a new class of alloy have been at the cutting edge of advanced metallic materials research in the last decade. With unique chemical and topological structures at the atomic level, HEAs own a combination of extraordinary properties and show potential in widespread applications. However, their phase stability/transition, which is of great scientific and technical importance for materials, has been mainly explored by varying temperature. Recently, pressure as another fundamental and powerful parameter has been introduced to the experimental study of HEAs. Many interesting reversible/irreversible phase transitions that were not expected or otherwise invisible before have been observed by applying high pressure. These recent findings bring new insight into the stability of HEAs, deepens our understanding of HEAs, and open up new avenues towards developing new HEAs. In this paper, we review recent results in various HEAs obtained using in situ static high-pressure synchrotron radiation x-ray techniques and provide some perspectives for future research.

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Density functional theory based calculations for high pressure research

Cited by 16 publications

References 55 publications

Synthesis of magnesium-nitrogen salts of polynitrogen anions

Synthesis of magnesium-nitrogen salts of polynitrogen anions

Lattice dynamics and elasticity of SrCO₃

High-Pressure Induced Phase Transitions in High-Entropy Alloys: A Review

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Density functional theory based calculations for high pressure research

Cited by 16 publications

References 55 publications

Synthesis of magnesium-nitrogen salts of polynitrogen anions

Synthesis of magnesium-nitrogen salts of polynitrogen anions

Lattice dynamics and elasticity of SrCO3

High-Pressure Induced Phase Transitions in High-Entropy Alloys: A Review

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Lattice dynamics and elasticity of SrCO₃