Cagelike Diamondoid Nitrogen at High Pressures

Wang, Xiaoli; Wang, Yanchao; Miao, Maosheng; Zhong, Xin; Lv, Jian; Cui, Tian; Li, Jianfu; Chen, Li; Pickard, Chris J.; Ma, Yanming

doi:10.1103/physrevlett.109.175502

Cited by 196 publications

(167 citation statements)

References 39 publications

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“…To get a more realistic prediction, both the experimental 34 and computational 35,36 high-pressure (low temperature) phase orders of nitrogen were adopted. The a-Si 3 N 4 , and b-Si 3 N 4 was chosen as the reference phases in our calculations.…”

Section: Resultsmentioning

confidence: 99%

The stability, electronic properties, and hardness of SiN₂ under high pressure

Chen

Sun

et al. 2014

RSC Adv.

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The structures of silicon nitride (SiN 2 ) under high pressures have been predicted using the developed particle swarm optimization algorithm for crystal structure prediction. The pyrite SiN 2 can be synthesized above 17 GPa, and the current thermodynamical calculations reveal that the pyrite-type structure is the most stable up to 100 GPa. No imaginary phonon frequencies in the whole Brillouin zone indicate the pyrite SiN 2 is dynamically stable. Strikingly, the mechanical analyses show the pyrite SiN 2 displays a behavior very similar to isotropy and high bulk modulus, shear modulus, and high simulated hardness indicate its very incompressible and superhard nature (63 GPa), which was driven by the strong covalent Si-N bonds and localized nonbonding.

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Section: Resultsmentioning

confidence: 99%

The stability, electronic properties, and hardness of SiN₂ under high pressure

Chen

Sun

et al. 2014

RSC Adv.

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“…This method has been successful in predicting structures for various systems including high-pressure orthorhombic FeTi 3 O 7 [31], insulating Aba2-40 structure of dense lithium [32,33], polymeric nitrogen [34] and LiN 3 [35]. Interestingly, we uncovered a new high-pressure monoclinic phase of WB 4 .…”

Section: Introductionmentioning

confidence: 95%

Pressure and temperature induced phase transition in WB4: A first principles study

Tao

Peng

2016

Journal of Alloys and Compounds

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“…65 and 132-134). Extensive structure searching through CALYPSO method on solid nitrogen at HP conditions was performed and a hitherto unexpected cage-like diamondoid structure of polymeric nitrogen (stable above 263 GPa) 119 was predicted. The diamondoid structure of polymeric nitrogen adopts a highly symmetric body-centered cubic structure with lattice sites occupied by diamondoids, each of which consists of ten nitrogen atoms, forming a N 10 tetracyclic cage (Fig.…”

Section: Methods Based On Particle Swarm Optimization Algorithmmentioning

confidence: 99%

“…This opens the possibility to find hitherto unexpected functional materials in a large variety at HP conditions. These functional materials cover superhard materials, 168,169 superconductors, [170][171][172] high-energy-density materials, 119,132 hydrogen storage materials, 10,16 thermoelectric materials, 173,174 etc. However, experimental syntheses of materials at HP conditions are exhaustive and challenging, especially when deals with the materials having only narrow pressure-temperature stability.…”

Section: B Functional Materials Under Extreme Conditionsmentioning

confidence: 99%

Perspective: Crystal structure prediction at high pressures

Wang

2014

The Journal of Chemical Physics

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Crystal structure prediction at high pressures unbiased by any prior known structure information has recently become a topic of considerable interest. We here present a short overview of recently developed structure prediction methods and propose current challenges for crystal structure prediction. We focus on first-principles crystal structure prediction at high pressures, paying particular attention to novel high pressure structures uncovered by efficient structure prediction methods. Finally, a brief perspective on the outstanding issues that remain to be solved and some directions for future structure prediction researches at high pressure are presented and discussed. © 2014 AIP Publishing LLC.

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Cagelike Diamondoid Nitrogen at High Pressures

Cited by 196 publications

References 39 publications

The stability, electronic properties, and hardness of SiN₂ under high pressure

The stability, electronic properties, and hardness of SiN₂ under high pressure

Pressure and temperature induced phase transition in WB4: A first principles study

Perspective: Crystal structure prediction at high pressures

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Cagelike Diamondoid Nitrogen at High Pressures

Cited by 196 publications

References 39 publications

The stability, electronic properties, and hardness of SiN2 under high pressure

The stability, electronic properties, and hardness of SiN2 under high pressure

Pressure and temperature induced phase transition in WB4: A first principles study

Perspective: Crystal structure prediction at high pressures

Contact Info

Product

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The stability, electronic properties, and hardness of SiN₂ under high pressure

The stability, electronic properties, and hardness of SiN₂ under high pressure