Cagelike Diamondoid Nitrogen at High Pressures

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

“…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.…”

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

“…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 .…”

Perspective: Crystal structure prediction at high pressures

“…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.…”

“…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.…”