Ab-initio determination of high-pressure and high-temperature thermoelastic and thermodynamic properties of low-spin (Mg1-xFex)O ferropericlase with x in the range [0.06, 0.59]

2013 ◽  
Vol 98 (7) ◽  
pp. 1270-1278 ◽  
Author(s):  
I. Scanavino ◽  
M. Prencipe
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Thermodynamic Properties ◽  
Ab Initio

Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature

2015 ◽  
Vol 28 (3) ◽  
pp. 263-268 ◽  
Author(s):  
Fen Luo ◽  
Zhi-cheng Guo ◽  
Xiu-lu Zhang ◽  
Chang-ying Yuan ◽  
Ling-cang Cai
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Thermodynamic Properties ◽  
Ab Initio

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

Magnetic anisotropy on demand exploiting high-pressure as remote control: an ab initio proof-of-concept

2021 ◽  
Author(s):  
Matteo Briganti ◽  
Federico Totti
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Remote Control ◽  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Single Molecule ◽  
Boiling Temperature ◽  
Proof Of Concept ◽  
Single Molecule Magnets ◽  
On Demand

Lanthanide based single molecule magnets have recently become very promising systems for creating single molecule device working at high temperature (nitrogen boiling temperature). However, the variation of direction of the...

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