scholarly journals High-pressure phase diagram of beryllium from ab initio free-energy calculations

2021 ◽  
Vol 104 (1) ◽  
Author(s):  
Jizhou Wu ◽  
Felipe González-Cataldo ◽  
Burkhard Militzer
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Free Energy ◽  
Ab Initio ◽  
Free Energy Calculations ◽  
High Pressure Phase ◽  
Energy Calculations ◽  
Pressure Phase

scholarly journals Ab initio prediction of the high-pressure phase diagram of BaBiO3

2017 ◽  
Vol 96 (3) ◽  
Author(s):  
Andriy Smolyanyuk ◽  
Lilia Boeri ◽  
Cesare Franchini
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Ab Initio ◽  
High Pressure Phase ◽  
Ab Initio Prediction ◽  
Pressure Phase

High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi

2013 ◽  
Vol 46 (1) ◽  
pp. 14-24 ◽  
Author(s):  
Ian G. Wood ◽  
Jabraan Ahmed ◽  
David P. Dobson ◽  
Lidunka Vočadlo
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Ab Initio ◽  
Equations Of State ◽  
Orthorhombic Phase ◽  
High Pressure Phase ◽  
Stable Phase ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Pressure Phase

A new high-pressure phase of NiSi has been synthesized in a multi-anvil press by quenching samples to room temperature from 1223–1310 K at 17.5 GPa and then recovering them to atmospheric pressure. The crystal structure of this recovered material has been determined from X-ray powder diffraction data; the resulting fractional coordinates are in good agreement with those obtained from anab initiocomputer simulation. The structure, in which each atom is six-fold coordinated by atoms of the other kind, is orthorhombic (space groupPmmn) witha= 3.27,b= 3.03,c= 4.70 Å. This orthorhombic phase of NiSi may be considered as a ferroelastic distortion of the hypothetical tetragonal (space groupP4/nmm) NiSi structure that was predicted to be the most stable phase (at 0 K) for pressures between 23 and 61 GPa in an earlierab initiostudy by Vočadlo, Wood & Dobson [J. Appl. Cryst.(2012),45, 186–196]. Furtherab initiosimulations have now shown that, with increasing pressure (at 0 K), NiSi is predicted to exist in the following polymorphs: (i) the MnP structure; (ii) the new orthorhombic structure with space groupPmmn; and (iii) the CsCl structure. Experimentally, all of these structures have now been observed and, in addition, a fourth polymorph, an ∊-FeSi-structured phase of NiSi (never the most thermodynamically stable phase in athermalab initiosimulations), may be readily synthesized at high pressure (P) and temperature (T). On the basis of both experiments and computer simulations it is therefore now clear that the phase diagram of NiSi at highPandTis complex. The simulated free-energy differences between different structures are often very small (<10 meV atom−1) and there is also the possibility of two displacive ferroelastic phase transformations, the first between structures withPmmnandP4/nmmsymmetry, and the second fromP4/nmmto a different orthorhombic phase of NiSi with space groupPbma. A complete understanding of the NiSi phase diagram (which may be of relevance to both planetary cores and the use of thin films of NiSi in semiconductor technology) can, therefore, only comevia in situexperiments at simultaneous highPand highT.

scholarly journals High-Pressure Phase Transition of Micro- and Nanoscale HoVO4 and High-Pressure Phase Diagram of REVO4 with RE Ionic Radius

ACS Omega ◽  
2018 ◽  
Vol 3 (12) ◽  
pp. 18227-18233 ◽  
Author(s):  
Junbo Gong ◽  
Xiaodong Fan ◽  
Rucheng Dai ◽  
Zhongping Wang ◽  
Zejun Ding ◽  
...  
Keyword(s):  
Phase Transition ◽  
Phase Diagram ◽  
High Pressure ◽  
Ionic Radius ◽  
High Pressure Phase ◽  
High Pressure Phase Transition ◽  
Pressure Phase

High-Pressure Phase Diagram and Superionicity of Alkaline Earth Metal Difluorides

2018 ◽  
Vol 122 (2) ◽  
pp. 1267-1279 ◽  
Author(s):  
Claudio Cazorla ◽  
Arun K. Sagotra ◽  
Meredith King ◽  
Daniel Errandonea
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Alkaline Earth ◽  
Earth Metal ◽  
High Pressure Phase ◽  
Alkaline Earth Metal ◽  
Pressure Phase

scholarly journals High-pressure phase diagram of NdFeAsO0.9F0.1 : Disappearance of superconductivity on the verge of ferromagnetism from Nd moments

2018 ◽  
Vol 98 (9) ◽  
Author(s):  
M. Abdel-Hafiez ◽  
M. Mito ◽  
K. Shibayama ◽  
S. Takagi ◽  
M. Ishizuka ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
High Pressure Phase ◽  
Pressure Phase

High-pressure phase transition and phase diagram of gallium arsenide

1991 ◽  
Vol 44 (9) ◽  
pp. 4214-4234 ◽  
Author(s):  
J. M. Besson ◽  
J. P. Itié ◽  
A. Polian ◽  
G. Weill ◽  
J. L. Mansot ◽  
...  
Keyword(s):  
Phase Transition ◽  
Phase Diagram ◽  
High Pressure ◽  
Gallium Arsenide ◽  
High Pressure Phase ◽  
High Pressure Phase Transition ◽  
Pressure Phase

X-ray diffraction measurements of Mo melting to 119 GPa and the high pressure phase diagram

2009 ◽  
Vol 130 (12) ◽  
pp. 124509 ◽  
Author(s):  
D. Santamaría-Pérez ◽  
M. Ross ◽  
D. Errandonea ◽  
G. D. Mukherjee ◽  
M. Mezouar ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
High Pressure Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pressure Phase
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