First-principles calculation of ideal-gas thermodynamic properties of long-chain molecules by R1SM approach—Application to n-alkanes

2019 ◽  
Vol 150 (22) ◽  
pp. 224101 ◽  
Author(s):  
Vojtěch Štejfa ◽  
Michal Fulem ◽  
Květoslav Růžička
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Ideal Gas ◽  
First Principles Calculation ◽  
Chain Molecules ◽  
Long Chain

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation

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.

Pressure effects on mechanical and electronic properties of metallic C14 by first-principles calculation

2019 ◽  
Vol 33 (18) ◽  
pp. 1950193
Author(s):  
Yingjiao Zhou ◽  
Qun Wei ◽  
Bing Wei ◽  
Ruike Yang ◽  
Ke Cheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Phonon Dispersion ◽  
Elastic Anisotropy ◽  
Acoustic Velocity ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
First Principles Calculations

The elastic constants and phonon dispersion of metallic C[Formula: see text] are calculated by first-principles calculations. The results show that the metallic C[Formula: see text] is mechanically and dynamically stable under high pressure. The variations of G/B ratio, Poisson’s ratio, elastic anisotropy, acoustic velocity and Debye temperature at the pressure range from 0 GPa to 100 GPa are analyzed. The results reveal that by adjusting the pressures the elastic anisotropy and thermodynamic properties could be improved for better applicability.

scholarly journals New MAX Phase Superconductor Ti2GeC: A First-principles Study

2013 ◽  
Vol 6 (1) ◽  
pp. 11-27 ◽  
Author(s):  
M. A. Hadi ◽  
M. Roknuzzaman ◽  
F. Parvin ◽  
S. H. Naqib ◽  
A. K. M. A. Islam ◽  
...  
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Fermi Surface ◽  
Vickers Hardness ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Debye Model ◽  
First Principles Calculation ◽  
Max Phase ◽  
Specific Heats

This is the first DFT-based first-principles prediction of the detailed optical and thermodynamic properties, including Vickers hardness and Fermi surface of 211 MAX phase Ti2GeC for which superconductivity (Tc~ 9.5 K) was reported very recently. The calculated structural properties are in excellent agreement with experiments. Our results on elastic parameters indicate a slight elastic anisotropy and brittleness of the compound. The chemical bonding is seen to be a combination of covalent, ionic and metallic nature. The rather stronger covalent bonding is responsible for its high Vickers hardness of 11.6 GPa. The investigated Fermi surface is formed mainly by the low-dispersive bands, which should be responsible for the presence of superconductivity in Ti2GeC. All the optical properties are evaluated and analyzed for two different polarization directions of incident photon. The temperature and pressure dependence of primitive cell volume, thermal expansion coefficient, specific heats, bulk modulus, and Debye temperature of Ti2GeC are derived from the quasi-harmonic Debye model with phononic effect and the various implications are discussed in details.  Keywords: First-principles calculation; Vickers hardness; Optical properties; Thermodynamic properties. © 2014 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved. doi: http://dx.doi.org/10.3329/jsr.v6i1.16604 J. Sci. Res. 6 (1), 11-27 (2014)

Elastic and thermodynamic properties of Rh and Rh3Zr under pressure from first-principles calculation

2015 ◽  
Vol 149-150 ◽  
pp. 553-558 ◽  
Author(s):  
Suhong Zhang ◽  
Xinyu Zhang ◽  
Yan Zhu ◽  
Mingzhen Ma ◽  
Jiaqian Qin ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation

First-principles calculation of elastic and thermodynamic properties of MgO and SrO under high pressure

2006 ◽  
Vol 373 (2) ◽  
pp. 334-340 ◽  
Author(s):  
Yun-Dong Guo ◽  
Xin-Lu Cheng ◽  
Li-Ping Zhou ◽  
Zi-Jiang Liu ◽  
Xaing-Dong Yang
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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