Role of ab initio calculations in high pressure–high temperature studies and material properties

2006 ◽  
Vol 67 (9-10) ◽  
pp. 2222-2229 ◽  
Author(s):  
A.K. Verma ◽  
P. Modak ◽  
R.S. Rao ◽  
B.K. Godwal
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Material Properties ◽  
High Pressure High Temperature

The role of the ‘graphitation degree’ on the high pressure-high temperature diamond synthesis

2003 ◽  
Vol 12 (10-11) ◽  
pp. 1999-2002 ◽  
Author(s):  
Ana Lúcia D Skury ◽  
Guerold S Bobrovnitchii ◽  
Sergio N Monteiro
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Diamond Synthesis ◽  
High Pressure High Temperature

High-Pressure and High-Temperature Stability of Antifluorite Mg2C by in Situ X-ray Diffraction and ab Initio Calculations

2014 ◽  
Vol 118 (15) ◽  
pp. 8128-8133 ◽  
Author(s):  
Oleksandr O. Kurakevych ◽  
Yann Le Godec ◽  
Timothy A. Strobel ◽  
Duck Young Kim ◽  
Wilson A. Crichton ◽  
...  
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Temperature Stability ◽  
High Temperature Stability ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals High-pressure synthesis and crystal structure of the mixed-cation borate Ga4In4B15O33(OH)3

2019 ◽  
Vol 74 (4) ◽  
pp. 357-363
Author(s):  
Daniela Vitzthum ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
High Temperature ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Mixed Cation ◽  
High Pressure High Temperature ◽  
Pressure Synthesis

AbstractThe mixed cation triel borate Ga4In4B15O33(OH)3 was synthesized in a Walker-type multianvil apparatus at high-pressure/high-temperature conditions of 12.5 GPa and 1300°C. Although the product could not be reproduced in further experiments, its crystal structure could be reliably determined via single-crystal X-ray diffraction data. Ga4In4B15O33(OH)3 crystallizes in the tetragonal space group I41/a (origin choice 2) with the lattice parameters a = 11.382(2), c = 15.244(2) Å, and V = 1974.9(4) Å3. The structure of the quaternary triel borate consists of a complex network of BO4 tetrahedra, edge-sharing InO6 octahedra in dinuclear units, and very dense edge-sharing GaO6 octahedra in tetranuclear units.

Iodine-mediated high-pressure high-temperature carbonization of hydrocarbons and synthesis of nanodiamonds

2021 ◽  
Vol 137 ◽  
pp. 111189
Author(s):  
E.A. Ekimov ◽  
K.M. Kondrina ◽  
I.P. Zibrov ◽  
S.G. Lyapin ◽  
M.V. Lovygin ◽  
...  
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
High Pressure High Temperature
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