[HTML][HTML] Carbon under pressure
B Sundqvist - Physics Reports, 2021 - Elsevier
Carbon is an element with extremely versatile bonding properties and theoretical
calculations have suggested the possible existence of several hundred structural allotropes …
calculations have suggested the possible existence of several hundred structural allotropes …
Carbon materials: structures, properties, synthesis and applications
As one of the most versatile elements, carbon materials occupy the most plentiful allotropies
composed of pure or mixed hybridization orbitals of sp1/sp2/sp3. The design and synthesis …
composed of pure or mixed hybridization orbitals of sp1/sp2/sp3. The design and synthesis …
Hardness of -carbon: Density functional theory calculations
We reconsider and interpret the mechanical properties of the recently proposed allotrope of
carbon, T-carbon [Sheng, Phys. Rev. Lett. 106, 155703 (2011) PRLTAO 0031-9007 …
carbon, T-carbon [Sheng, Phys. Rev. Lett. 106, 155703 (2011) PRLTAO 0031-9007 …
Structure, bonding, and possible superhardness of CrB
By electron and x-ray diffraction we establish that the CrB 4 compound discovered over 40
years ago crystallizes in the o P 10 (Pnnm) structure, in disagreement with previous …
years ago crystallizes in the o P 10 (Pnnm) structure, in disagreement with previous …
Pentadiamond: A Hard Carbon Allotrope of a Pentagonal Network of and C Atoms
A pentagonal covalent network consisting of sp 2 and sp 3 C atoms has been investigated
based on the density functional theory. Our theoretical investigations clarified that the …
based on the density functional theory. Our theoretical investigations clarified that the …
Mechanical properties of anhydrous oxalic acid and oxalic acid dihydrate
F Colmenero - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
The mechanical properties of oxalic acid dihydrate and anhydrous oxalic acid (α and β
polymorphic forms) were obtained by using rigorous theoretical solid-state methods based …
polymorphic forms) were obtained by using rigorous theoretical solid-state methods based …
Machine learning the metastable phase diagram of covalently bonded carbon
Conventional phase diagram generation involves experimentation to provide an initial
estimate of the set of thermodynamically accessible phases and their boundaries, followed …
estimate of the set of thermodynamically accessible phases and their boundaries, followed …
Organic acids under pressure: Elastic properties, negative mechanical phenomena and pressure induced phase transitions in the lactic, maleic, succinic and citric …
F Colmenero - Materials Advances, 2020 - pubs.rsc.org
A detailed study of the behavior under pressure of four important organic acids using the first-
principles solid-state methodology is presented. These organic acids are the L-(+)-lactic …
principles solid-state methodology is presented. These organic acids are the L-(+)-lactic …
First-principles study on the electronic, mechanical and optical properties for silicon allotropes in hexagonal 2–7 stacking orders
Y Wei, J Li, XZ Shi, J Li, C He - Scripta Materialia, 2022 - Elsevier
Element silicon can form many allotropes due to its sp 3-hybridization and its ground state
phase in 3C stacking order (Si-I) is the material pioneer of solar cells and the material basis …
phase in 3C stacking order (Si-I) is the material pioneer of solar cells and the material basis …
Periodic density functional theory study of the structure, Raman spectrum, and mechanical properties of Schoepite mineral
The structure and Raman spectrum of schoepite mineral,[(UO2) 8O2 (OH) 12]· 12H2O, was
studied by means of theoretical calculations. The computations were carried out by using …
studied by means of theoretical calculations. The computations were carried out by using …