Theoretical study of the thermodynamic properties, phase transition wave, and phase transition velocity for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

2015 ◽  
Vol 118 (11) ◽  
pp. 115901 ◽  
Author(s):  
Yao Long ◽  
Jun Chen
Keyword(s):  
Phase Transition ◽  
Thermodynamic Properties ◽  
Theoretical Study ◽  
Transition Velocity ◽  
Transition Wave

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Thermodynamic properties at the phase transition of Pb(Zr, Sn, Ti)O3solid solutions

2000 ◽  
Vol 237 (1) ◽  
pp. 153-159 ◽  
Author(s):  
Armin Fuith ◽  
Heinz Kabelka ◽  
Eriks Birks ◽  
Leonids Shebanovs ◽  
Andris Sternberg
Keyword(s):  
Phase Transition ◽  
Thermodynamic Properties

Theoretical study for photoinduced phase transition in superstructures

2003 ◽  
Vol 137 (1-3) ◽  
pp. 1223-1224
Author(s):  
Tohru Kawamoto ◽  
Shuji Abe
Keyword(s):  
Phase Transition ◽  
Theoretical Study

scholarly journals Role of temperature in the numerical analysis of CaO under high pressure

2010 ◽  
Vol 8 (1) ◽  
pp. 126-133 ◽  
Author(s):  
Purvee Bhardwaj ◽  
Sadhna Singh
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Numerical Analysis ◽  
Thermodynamic Properties ◽  
Elastic Constants ◽  
Volume Change ◽  
Thermodynamical Properties ◽  
Phase Transition Pressure ◽  
Different Temperatures

AbstractIn this paper we focus on the elastic and thermodynamic properties of the B1 phase of CaO by using the modified TBP model, including the role of temperature. We have successfully obtained the phase transition pressure and volume change at different temperatures. In addition elastic constants and bulk modulus of B1 phase of CaO at different temperatures are discussed. Our results are comparable with the previous ones at high temperatures and pressures. The thermodynamical properties of the B1 phase of CaO are also predicted.

scholarly journals Strain Conditions for the Inverse Heusler Type Fully Compensated Spin-Gapless Semiconductor Ti2MnAl: A First-Principles Study

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2091 ◽  
Author(s):  
Tie Yang ◽  
Liyu Hao ◽  
Rabah Khenata ◽  
Xiaotian Wang
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Debye Model ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
Strain Condition ◽  
Functional Theory ◽  
Future Work

In this work, we systematically studied the structural, electronic, magnetic, mechanical and thermodynamic properties of the fully compensated spin-gapless inverse Heusler Ti2MnAl compound under pressure strain condition by applying the first-principles calculation based on density functional theory and the quasi-harmonic Debye model. The obtained structural, electronic and magnetic behaviors without pressure are well consistent with previous studies. It is found that the spin-gapless characteristic is destroyed at 20 GPa and then restored with further increase in pressure. While, the fully compensated ferromagnetism shows a better resistance against the pressure up to 30 GPa and then becomes to non-magnetism at higher pressure. Tetragonal distortion has also been investigated and it is found the spin-gapless property is only destroyed when c/a is less than 1 at 95% volume. Three independent elastic constants and various moduli have been calculated and they all show increasing tendency with pressure increase. Additionally, the pressure effects on the thermodynamic properties under different temperature have been studied, including the normalized volume, thermal expansion coefficient, heat capacity at constant volume, Grüneisen constant and Debye temperature. Overall, this theoretical study presents a detailed analysis of the physical properties’ variation under strain condition from different aspects on Ti2MnAl and, thus, can provide a helpful reference for the future work and even inspire some new studies and lead to some insight on the application of this material.

Thermodynamic properties of, and fergusonite-to-scheelite phase transition in, gadolinium orthoniobate GdNbO4 ceramics

2019 ◽  
Vol 779 ◽  
pp. 660-666 ◽  
Author(s):  
O.N. Kondrat'eva ◽  
G.E. Nikiforova ◽  
A.V. Tyurin ◽  
A.V. Khoroshilov ◽  
V.M. Gurevich ◽  
...  
Keyword(s):  
Phase Transition ◽  
Thermodynamic Properties
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