High pressure effect on the crystal structure of the BaTiO3

2019 ◽  
Vol 33 (30) ◽  
pp. 1950357
Author(s):  
Sakin H. Jabarov
Keyword(s):  
Crystal Structure ◽  
Phase Transition ◽  
High Pressure ◽  
Pressure Effect ◽  
Theoretical Calculations ◽  
Cubic Phase ◽  
Spontaneous Strain ◽  
Experimental Values ◽  
Murnaghan Equation ◽  
High Pressure Effect

Crystal structure of [Formula: see text] compound was studied using Atomistix Tool Kit software program at high pressure. It is defined that in this combination, tetragonal–cubic phase transition occurs under high pressure [Formula: see text] GPa. The character of this phase transition is explained in respect of baric dependence of spontaneous strain. Birch–Murnaghan equation is solved, compression ratio is determined. Results gained by theoretical calculations are compared with experimental values.

High pressure effect on the phase transition and in-plane anisotropy of SnSe

2020 ◽  
Vol 849 ◽  
pp. 155915
Author(s):  
Shiyu Xie ◽  
Xuerui Cheng ◽  
Chuansheng Hu ◽  
Yajun Tao ◽  
Miao Liu ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Pressure Effect ◽  
Plane Anisotropy ◽  
High Pressure Effect

Crystal Structure of C70under High Pressure: Effect of Alloying

1994 ◽  
Vol 63 (6) ◽  
pp. 2445-2446 ◽  
Author(s):  
Haruki Kawamura ◽  
Yuichi Akahama ◽  
Mototada Kobayashi ◽  
Hisanori Shinohara ◽  
Yahachi Saito
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Pressure Effect ◽  
High Pressure Effect ◽  
Effect Of Alloying

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.

Crystal structure, compressibility and possible phase transitions in \boldvarepsilon-FeSi studied by first-principles pseudopotential calculations

1999 ◽  
Vol 55 (4) ◽  
pp. 484-493 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Geoffrey D. Price ◽  
I. G. Wood
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Stable Phase ◽  
Third Order ◽  
First Derivative ◽  
Pseudopotential Calculations ◽  
Cscl Type ◽  
Murnaghan Equation

An investigation of the relative stability of the FeSi structure and of some hypothetical polymorphs of FeSi has been made by first-principles pseudopotential calculations. It has been shown that the observed distortion from ideal sevenfold coordination is essential in stabilizing the FeSi structure relative to one of the CsCl type. Application of high pressure to FeSi is predicted to produce a structure having nearly perfect sevenfold coordination. However, it appears that FeSi having a CsCl-type structure will be the thermodynamically most stable phase for pressures greater than 13 GPa. Fitting of the calculated internal energy vs volume for the FeSi structure to a third-order Birch–Murnaghan equation of state led to values, at T = 0 K, for the bulk modulus, K 0, and for its first derivative with respect to pressure, K 0′, of 227 GPa and 3.9, respectively.

High-pressure effect on inverse spinel LiCuVO4: X-ray diffraction and Raman scattering

2013 ◽  
Vol 22 (1) ◽  
pp. 016103 ◽  
Author(s):  
Heng-Nan Liang ◽  
Chun-Li Ma ◽  
Fei Du ◽  
Qi-Liang Cui ◽  
Guang-Tian Zou
Keyword(s):  
High Pressure ◽  
Raman Scattering ◽  
Pressure Effect ◽  
X Ray Diffraction ◽  
Inverse Spinel ◽  
X Ray ◽  
High Pressure Effect

scholarly journals High pressure effect on bonding nature in KMnF3

2005 ◽  
Vol 61 (a1) ◽  
pp. c464-c465
Author(s):  
S. Aoyagi ◽  
S. Toda ◽  
E. Nishibori ◽  
Y. Kuroiwa ◽  
T. Adachi ◽  
...  
Keyword(s):  
High Pressure ◽  
Pressure Effect ◽  
High Pressure Effect
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