Pressure induced structural phase transition from NaCl-type (B1) to CsCl-type (B2) structure in sodium chloride

2018 ◽  
Author(s):  
Aayushi Jain ◽  
R. C. Dixit
Keyword(s):  
Phase Transition ◽  
Sodium Chloride ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Cscl Type ◽  
B2 Structure

Ab Initio Study of Pressure-Induced Structural Properties of Uranium Chalcogenides

2014 ◽  
Vol 1047 ◽  
pp. 155-161
Author(s):  
Archana Singh ◽  
Mahendra Aynyas ◽  
S.P. Sanyal
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Phase Structure ◽  
Structural Phase ◽  
Tight Binding ◽  
First Principles Calculation ◽  
Orbital Method ◽  
Cscl Type ◽  
Spin Polarized ◽  
Total Energies

We report a first principles calculation of pressure-induced structural phase transition properties of uranium chalcogenides (UX; X=S, Se and Te). The total energies as a function of volume are obtained by means of self-consistent tight binding linear muffin orbital method (TB-LMTO) by performing spin and non-spin polarized calculations to determine the magnetic and structural stabilities. From the present study, we predict a magnetic phase transition from ferromagnetic (FM) to non-magnetic (NM) state around 67.7 and 10.2 GPa for US and USe, respectively. The pressure-induced magnetic transitions are found second-order in nature. We have also predicted structural phase transition from FM-NaCl-type (B1phase) structure to NM-CsCl-type (B2phase) structure at around 77.5, 23.5 for US and USe, respectively, while UTe undergoes from FM-B1to FM-B2phase around 12.0 GPa.

High Pressure Structural Phase Transition and Elastic Properties of MgX (X = S, Se, Te) Semiconducting Compounds

2006 ◽  
Vol 987 ◽  
Author(s):  
Dinesh Varshney ◽  
Netram Kaurav ◽  
Kamal Kumar Choudhary ◽  
R. Kinge ◽  
R. K. Singh
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Repulsive Interaction ◽  
Interionic Interaction ◽  
Phase Transition Pressure ◽  
Cscl Type ◽  
Semiconducting Compounds ◽  
Structural Aspects ◽  
Vdw Interaction

AbstractPressure-induced structural aspects of NaCl-type (B1) to CsCl-type (B2) structure in MgX [X = S, Se, Te] semiconductors are presented. An effective interionic interaction potential (EIOP) with long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach is developed. Particular attention is devoted to evaluate the vdW coefficients following the variational method, as both the cation and the anion are polarizable. Our result on vast volume discontinuity in pressure volume phase diagram identifies the structural phase transition from B1 to B2 structure. The estimated value of the phase transition pressure (Pt) is consistent with results previously published. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of NaCl type structure family.

Structural Phase Transition of Multilayer VSe2

2020 ◽  
Vol 12 (22) ◽  
pp. 25143-25149 ◽  
Author(s):  
Dian Li ◽  
Xiong Wang ◽  
Chi-ming Kan ◽  
Daliang He ◽  
Zejun Li ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase

scholarly journals Raman spectroscopy study of the behavior of the soft mode in a structural phase transition in the Pr3Sb5O12 crystal

2015 ◽  
Vol 57 (11) ◽  
pp. 2286-2289 ◽  
Author(s):  
A. S. Oreshonkov ◽  
A. K. Khodzhibaev ◽  
A. S. Krylov ◽  
M. F. Umarov ◽  
A. N. Vtyurin
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
Structural Phase Transition ◽  
Soft Mode ◽  
Structural Phase ◽  
Spectroscopy Study

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

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