scholarly journals The Application of Periodic Density Functional Theory to the Study of Uranyl-Containing Materials: Thermodynamic Properties and Stability

2019 ◽  
Author(s):  
Francisco Colmenero Ruiz
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Functional Theory

Benzo[a]pyrene: Standard Thermodynamic Properties from Adiabatic and Combustion Calorimetry and Density Functional Theory

2021 ◽  
Vol 66 (10) ◽  
pp. 3678-3685
Author(s):  
Maxim I. Lelet ◽  
Vera N. Larina ◽  
Andrey V. Petrov ◽  
Elizaveta O. Silyakova ◽  
Evgeny V. Suleimanov
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Combustion Calorimetry ◽  
Functional Theory ◽  
Standard Thermodynamic Properties

First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3(X = Ir,Pd,Pt and Rh) under high pressure

2015 ◽  
Vol 29 (32) ◽  
pp. 1550201 ◽  
Author(s):  
Bao Chen ◽  
Santao Qi ◽  
Hongquan Song ◽  
Chuanhui Zhang ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
External Pressure ◽  
First Principle ◽  
Zero Temperature ◽  
Functional Theory ◽  
Change Trend ◽  
Experimental Values

In this paper, the structural, elastic, electronic and thermodynamic properties of [Formula: see text] and [Formula: see text] intermetallic compound are investigated using pseudopotential method based on density functional theory (DFT) under pressure. In this work, the calculated lattice constant and bulk modulus are in accordance with experimental values at zero temperature and zero pressure. The bulk modulus [Formula: see text], shear modulus [Formula: see text] and Young’s modulus [Formula: see text] for [Formula: see text] and [Formula: see text] increase with the increasing external pressure. It is noted that [Formula: see text] of investigated compound has the largest [Formula: see text], [Formula: see text] and [Formula: see text]. The results of [Formula: see text] and [Formula: see text] have the same change trend, but [Formula: see text] presents an irregular change for [Formula: see text] and [Formula: see text]. The density of states for [Formula: see text] and [Formula: see text] are investigated at 0, 30 and 50 GPa. In addition, the thermodynamic properties as a function of temperature at different pressure are also studied.

scholarly journals Recently synthesized (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

RSC Advances ◽  
2020 ◽  
Vol 10 (52) ◽  
pp. 31535-31546 ◽  
Author(s):  
M. A. Ali ◽  
S. H. Naqib
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Solid Solutions ◽  
Density Functional ◽  
Functional Theory ◽  
Ab Initio Simulations

The structural, electronic, mechanical and thermodynamic properties of (Ti1−xMox)2AlC (0 ≤ x ≤ 0.20) were explored using density functional theory.

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF BRIDGED BITHIOPHENE S-OXIDES (BTO) WITH S, S=O, O, SiH2 and BH2 BRIDGE: SEMI-EMPIRICAL AND AB INITIO STUDY

2010 ◽  
Vol 18 (18) ◽  
pp. 1-10
Author(s):  
Banjo Semire ◽  
Isaiah Ajibade Adejoro ◽  
Olusegun Ayobami Odunola
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Study ◽  
Empirical Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical ◽  
Good Agreement

In this paper, we theoretically studied the geometries, stabilities, electronic and thermodynamic properties of bridged bithiophene S-oxide (BTO-X) derivates (with X = BH2, SiH2, S, S=O, and O) by using semi-empirical methods, ab-initio, and Density functional theory. The geometries and thermodynamic parameters calculated by PM3 were in good agreement with that of B3LYP/6-31G(d). The bandgap calculated by B3LYP/6-31G(d) ranged from 3.94eV (BTO-O)-3.16eV (BTO-BH2). The absorption λmax calculated suing B3LYP/6-31G(d) shifted to longer wavelength with X=BH2, SiH2, and S=O due to enhancement of π-conjugated system whereas, BTO-S and BTO-O shifted to shorter wavelengths as compared to dimmer thiophene S-oxide (2TO).

scholarly journals Structural Stability and Thermodynamic Properties of (Y2O3)n(n=1-15) Clusters Based on Density Functional Theory

2021 ◽  
Author(s):  
Xin Jiang ◽  
Zhenming Zhang ◽  
Diqiang Luo ◽  
Jinglin You ◽  
Chaobin Lai
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Yttrium Oxide ◽  
Density Functional ◽  
Atomic Orbital ◽  
Cluster Structure ◽  
Functional Theory ◽  
Average Binding Energy ◽  
Bee Colony ◽  
Different Temperatures

The initial configuration of Yttrium oxide clusters (Y2O3)n(n=1-15) was creatively constructed by combining artificial bee colony algorithm with density functional theory. The structures of large and medium-sized yttrium oxide clusters with molecular number greater than 10 were established for the first time, and many new structures that are different from existing research have been obtained. The average binding energy, second-order difference energy, HOMO-LUMO gap, density of states and other properties of the clusters were analyzed. The thermodynamic properties and behavior of nano yttrium oxide clusters at different temperatures and sizes were discussed. Studies have shown that for small-sized clusters, the atomic stacking structure is cage-like, while for medium-sized and large-sized clusters, the composite trapezoidal structure and ellipsoid-like structure are more stable. The nanoclusters tend to be stable as a whole, and the relative stability of the cluster structure is higher when n = 2,4,7,9. The effect of yttrium oxygen atomic orbital on bonding is analyzed. The heat capacity (Cp), enthalpy change (H) and entropy (S) of (Y2O3)n (n=1-15) clusters increase with the increase of temperature (T), and the vibration free energy (Gv) decreases with the increase of T. The stability of the clusters changes in the temperature range of 300K-500K.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Study of dynamic and thermodynamic properties of zinc-blend and wurtzite cadmium sulfide (CdS) using density functional theory

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Teshome Gerbaba Edossa ◽  
Menberu Mengasha Woldemariam
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Chemical Potential ◽  
Phonon Dispersion ◽  
Dynamic Properties ◽  
Dielectric Constants ◽  
High Symmetry ◽  
Functional Theory ◽  
Zinc Blend

Abstract The dynamic and thermodynamic properties of wurtzite (wz) and zinc-blend (zb) CdS are investigated within the density functional theory using different approximation methods such as LDA, PBE, and DFT+U. Hellmann–Feynman approach is implemented for the relaxation of atomic position for both phases. To guarantee the accuracy of calculation, the convergence test of total energy with respect to energy cutoff and k-point sampling is performed. The dynamic properties such as phonon dispersion, phonon density of state, frequency along with high symmetry points, static and dynamic polarizability, and dielectric constants are calculated. The obtained values are compared with previous theoretical results. DFT + U approximation gives a good result that is consistent with the available theory. Moreover, the vibrational energy, vibrational free energy, entropy, electron chemical potential, and constant-volume specific heat are obtained within LDA, PBE, and DFT + U approximations.

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