scholarly journals Phase diagram of Mo at high pressure and temperature

2008 ◽  
Author(s):  
M Ross
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
High Pressure And Temperature

Theoretical phase diagram of boron carbide from ambient to high pressure and temperature

2019 ◽  
Vol 125 (18) ◽  
pp. 185902 ◽  
Author(s):  
Antoine Jay ◽  
Olivier Hardouin Duparc ◽  
Jelena Sjakste ◽  
Nathalie Vast
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Boron Carbide ◽  
High Pressure And Temperature ◽  
Theoretical Phase Diagram

scholarly journals Melting curve and phase diagram of ammonia monohydrate at high pressure and temperature

2020 ◽  
Vol 153 (15) ◽  
pp. 154503
Author(s):  
H. Zhang ◽  
F. Datchi ◽  
L. M. Andriambariarijaona ◽  
G. Zhang ◽  
J. A. Queyroux ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Melting Curve ◽  
High Pressure And Temperature

Unexpected coordination number and phase diagram of niobium diselenide under compression

2017 ◽  
Vol 19 (20) ◽  
pp. 13219-13229 ◽  
Author(s):  
Zhong-Li Liu ◽  
Hong Jia ◽  
Rui Li ◽  
Xiu-Lu Zhang ◽  
Ling-Cang Cai
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Coordination Number ◽  
Harmonic Approximation ◽  
Temperature Phase ◽  
High Pressure And Temperature ◽  
Niobium Diselenide ◽  
Temperature Phase Diagram

We discovered several new high-pressure structures of NbSe2 with unexpected coordination number and constructed its high pressure and temperature phase diagram based on quasi-harmonic approximation.

Phase transition and thermodynamic properties of beryllium telluride under high pressure

2015 ◽  
Vol 29 (15) ◽  
pp. 1550096
Author(s):  
Zhi-Cheng Guo ◽  
Fen Luo ◽  
Xiu-Lu Zhang ◽  
Cheng-An Liu ◽  
Ling-Cang Cai
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Structural Parameters ◽  
Theoretical Work ◽  
Debye Model ◽  
Dielectric Tensor ◽  
High Pressure And Temperature

A theoretical investigation on structural, dynamical, phase diagram and thermodynamic properties of beryllium telluride (BeTe) under high pressure and temperature is presented in the framework of density functional theory. The calculated structural parameters of BeTe in both zinc blende (ZB) and nickel arsenide (NiAs) structures are in reasonable agreement with available experimental data and previous theoretical work. The phonon dispersion relations, dielectric tensor and Born effective charge are investigated within the density functional perturbation theory (DFPT). The investigation of the phase diagram indicated that the NiAs structure BeTe becomes stable at high pressure and temperature. Based on the quasiharmonic Debye model, the pressure and temperature dependences of bulk modulus, Grüneisen parameter, Debye temperature, specific heat and thermal expansion coefficient are all successfully obtained. We hope that the theoretical results reported here can give more insight into the structural and thermodynamic properties of other semiconductors at high temperature and pressure.

scholarly journals Chemical Stability of FeOOH at High Pressure and Temperature, and Oxygen Recycling in Early Earth History

2021 ◽  
Author(s):  
Egor Koemets ◽  
Timofey Fedotenko ◽  
Saiana Khandarkhaeva ◽  
Maxim Bykov ◽  
Elena Bykova ◽  
...  
Keyword(s):  
High Pressure ◽  
Chemical Stability ◽  
Early Earth ◽  
High Pressure And Temperature ◽  
Earth History

Chemical stability of FeOOH at high pressure and temperature, and oxygen recycling in early Earth history

2021 ◽  
Author(s):  
Egor Koemets ◽  
Timofey Fedotenko ◽  
Saiana Khandarkhaeva ◽  
Maxim Bykov ◽  
Elena Bykova ◽  
...  
Keyword(s):  
High Pressure ◽  
Chemical Stability ◽  
Early Earth ◽  
High Pressure And Temperature ◽  
Earth History

scholarly journals From Slater to Mott physics by epitaxially engineering electronic correlations in oxide interfaces

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Carla Lupo ◽  
Evan Sheridan ◽  
Edoardo Fertitta ◽  
David Dubbink ◽  
Chris J. Pickard ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Charge Transfer ◽  
Lower Mantle ◽  
Random Structure ◽  
Titanium Oxides ◽  
Oxide Interfaces ◽  
Electronic Correlations ◽  
Epitaxial Strain ◽  
Magnetic Switching

AbstractUsing spin-assisted ab initio random structure searches, we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators, i.e. lanthanum-iron and lanthanum-titanium oxides. In particular, we report that the charge transfer induced by the interfacial electronic reconstruction stabilises a high-spin ferrous Fe2+ state. We provide a pathway to control the strength of correlation in this electronic state by tuning the epitaxial strain, yielding a manifold of quantum electronic phases, i.e. Mott-Hubbard, charge transfer and Slater insulating states. Furthermore, we report that the electronic correlations are closely related to the structural oxygen octahedral rotations, whose control is able to stabilise the low-spin state of Fe2+ at low pressure previously observed only under the extreme high pressure conditions in the Earth’s lower mantle. Thus, we provide avenues for magnetic switching via THz radiations which have crucial implications for next generation of spintronics technologies.

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