Ground-state properties and high-pressure phase of beryllium chalcogenides BeSe, BeTe, and BeS

1996 ◽  
Vol 54 (17) ◽  
pp. 11861-11864 ◽  
Author(s):  
A. Muñoz ◽  
P. Rodríguez-Hernández ◽  
A. Mujica
Keyword(s):  
High Pressure ◽  
Ground State ◽  
High Pressure Phase ◽  
Ground State Properties ◽  
Beryllium Chalcogenides ◽  
Pressure Phase

Theoretical study of ground state and high-pressure phase of platinum carbide

2008 ◽  
Vol 69 (11) ◽  
pp. 2907-2910 ◽  
Author(s):  
M. Rabah ◽  
D. Rached ◽  
M. Ameri ◽  
R. Khenata ◽  
A. Zenati ◽  
...  
Keyword(s):  
High Pressure ◽  
Ground State ◽  
Theoretical Study ◽  
High Pressure Phase ◽  
Pressure Phase

First-principles calculations of ground-state and high-pressure phase of magnesium telluride

2006 ◽  
Vol 37 (4) ◽  
pp. 603-606 ◽  
Author(s):  
M. Rabah ◽  
D. Rached ◽  
N. Benkhettou ◽  
R. Khenata ◽  
H. Baltache ◽  
...  
Keyword(s):  
High Pressure ◽  
Ground State ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase

scholarly journals Compressibility and Phase Stability of Iron-Rich Ankerite

Minerals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 607
Author(s):  
Raquel Chuliá-Jordán ◽  
David Santamaria-Perez ◽  
Javier Ruiz-Fuertes ◽  
Alberto Otero-de-la-Roza ◽  
Catalin Popescu
Keyword(s):  
High Pressure ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
High Pressure Phase ◽  
Stable Phase ◽  
Pressure Derivative ◽  
Reversible Phase Transition ◽  
Murnaghan Equation ◽  
Pressure Phase

The structure of the naturally occurring, iron-rich mineral Ca1.08(6)Mg0.24(2)Fe0.64(4)Mn0.04(1)(CO3)2 ankerite was studied in a joint experimental and computational study. Synchrotron X-ray powder diffraction measurements up to 20 GPa were complemented by density functional theory calculations. The rhombohedral ankerite structure is stable under compression up to 12 GPa. A third-order Birch–Murnaghan equation of state yields V0 = 328.2(3) Å3, bulk modulus B0 = 89(4) GPa, and its first-pressure derivative B’0 = 5.3(8)—values which are in good agreement with those obtained in our calculations for an ideal CaFe(CO3)2 ankerite composition. At 12 GPa, the iron-rich ankerite structure undergoes a reversible phase transition that could be a consequence of increasingly non-hydrostatic conditions above 10 GPa. The high-pressure phase could not be characterized. DFT calculations were used to explore the relative stability of several potential high-pressure phases (dolomite-II-, dolomite-III- and dolomite-V-type structures), and suggest that the dolomite-V phase is the thermodynamically stable phase above 5 GPa. A novel high-pressure polymorph more stable than the dolomite-III-type phase for ideal CaFe(CO3)2 ankerite was also proposed. This high-pressure phase consists of Fe and Ca atoms in sevenfold and ninefold coordination, respectively, while carbonate groups remain in a trigonal planar configuration. This phase could be a candidate structure for dense carbonates in other compositional systems.

ChemInform Abstract: The High-Pressure Phase of MgB2C2.

ChemInform ◽  
2011 ◽  
Vol 42 (8) ◽  
pp. no-no
Author(s):  
Michael Woerle ◽  
Urs Fischbach ◽  
Daniel Widmer ◽  
Frank Krumeich ◽  
Reinhard Nesper ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressure Phase ◽  
Pressure Phase
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