Related papers: High-pressure polymeric nitrogen allotrope with th…
A new extended solid nitrogen, referred to post-layered-polymeric nitrogen (PLP-N), was observed by further heating the layered-polymeric nitrogen (LP-N) to above 2300 K at 161 GPa. The new phase is found to be very transparent and exhibits…
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N$_2$H phase…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
Crystalline black nitrogen (BN) is an allotrope of nitrogen with the black phosphorus (BP) structure recently synthesized at high pressure by two independent research groups [Ji et al., Sci. Adv. 6, eaba9206 (2020); Laniel et al., Phys.…
The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several…
Manganese, in the a-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations (DFT). The experiment reveals an extended…
Black phosphorus nitrogen (BP-N) is an attractive high-energy-density material. However, high-pressure synthesized BP-N will decompose at low-pressure and cannot be quenched to ambient conditions. Finding a method to stabilize it at 0 GPa…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…
Molecular nitrogen exhibits remarkable structural diversity near the polymeric transition, where multiple phases are metastable. Here, we report two new molecular phases. The first, $t\zeta$-N$_2$, is a polytype of monoclinic $C2/c$…
Polynitrogen molecules represent the ultimate high energy-density materials as they have a huge potential chemical energy originating from their high enthalpy. However, synthesis and storage of such compounds remain a big challenge because…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…
Hexagonal boron nitride (hBN) and black phosphorus (bP) are crystalline materials that can be seen as ordered stackings of two-dimensional layers, which lead to outstanding anisotropic physical properties. The knowledge of the thermal…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first principles theoretical structure predictions to investigate mixed N2 and H2 up to 55 GPa. We found the formation of oligomeric NxH (x>1)…
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic…