scholarly journals Efficient Debye Function Interpolation Formulae: Sample Applications to Diamond

2021 ◽  
Vol 3 (4) ◽  
pp. 1-1
Author(s):  
Roland Pässler ◽  
Keyword(s):  
Heat Capacity ◽  
Debye Temperature ◽  
Phonon Dispersion ◽  
Cubic Boron Nitride ◽  
Wide Band ◽  
Interpolation Formula ◽  
Heat Capacities ◽  
Debye Function ◽  
Present Sample ◽  
Capacity Data

The well-known classical heat capacity model developed by Debye proposed an approximate description of the temperature-dependence of heat capacities of solids in terms of a characteristic integral, the T-dependent values of which are parameterized by the Debye temperature, Θ D . However, numerous tests of this simple model have shown that within Debye’s original supposition of approximately constant, material-specific Debye temperature, it has little chance to be applicable to a larger variety of non-metals, except for a few wide-band-gap materials such as diamond or cubic boron nitride, which are characterized by an unusually low degree of phonon dispersion. In this study, we present a variety of structurally simple, unprecedented algebraic expressions for the high-temperature behavior of Debye’s conventional heat-capacity integral, which provide fine numerical descriptions of the isochoric (harmonic) heat capacity dependences parameterized by a fixed Debye temperature. The present sample application of an appropriate high-to-low temperature interpolation formula to the isobaric heat capacity data for diamond measured by Desnoyers and Morrison [17], Victor [24], and Dinsdale [25] provided a fine numerical simulation of data within a range of 200 to 600 K, involving a fixed Debye temperature of about 1855 K. Representing the monotonically increasing difference of the isobaric versus isochoric heat capacities by two associated anharmonicity coefficients, we were able to extend the accurate fit of the given heat capacity ( C p ( T ) ) data up to 5000 K. Furthermore, we have performed a high-accuracy fit of the whole C p ( T ) dataset, from approximately 20 K to 5000 K, on the basis of a previously developed hybrid model, which is based on two continuous low-T curve sections in combination with three discrete (Einstein) phonon energy peaks. The two theoretical alternative curves for the C p ( T ) dependence of diamond were found to be almost indistinguishable throughout the interval from 200 K to 5000 K.

STRUCTURAL AND THERMODYNAMIC PROPERTIES OF MULTIFERROIC Y0.5Dy0.5MnO3

2013 ◽  
Vol 22 ◽  
pp. 530-532
Author(s):  
N. KUMAR SWAMY ◽  
MANISH GUPTA ◽  
B. K. DAS ◽  
N. PAVAN KUMAR
Keyword(s):  
Magnetic Field ◽  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Debye Temperature ◽  
Magnetic Moment ◽  
Structural Transition ◽  
Spin Alignment ◽  
Heat Capacity Measurements ◽  
Capacity Data ◽  
Very High

The structural and thermodynamic properties of polycrystalline samples of Y0.5Dy0.5MnO3 were investigated in order to investigate the effect of higher magnetic moment ion over Y ion. The structural transition from hexagonal to orthorhombic is observed at very high doping of Dy ion. Heat capacity measurements were performed at 2-300K in the application of different high magnetic field and the transition indicates the spin alignment of Mn 3+( TNMn3+ ). By using heat capacity data also calculated Debye temperature of the series.

scholarly journals Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Pei-Hsing Huang ◽  
Chi-Ming Lu
Keyword(s):  
Heat Capacity ◽  
Debye Temperature ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Vacancy Cluster ◽  
Temperature Limit ◽  
Phase Changes ◽  
Hexagonal Ring ◽  
High Temperature Limit ◽  
Silicon Crystals

A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. Simulation results showed that various VC defects changed the energy band and localized electron density distribution of Si crystals and caused the band gap to decrease with increasing VC size. The results can be ascribed to the formation of a defect level produced by the dangling bonds, floating bonds, or high-strain atoms surrounding the VC defects. The appearance of imaginary frequencies in the phonon spectrum of defective Si crystals indicates that the defect-region structure is dynamically unstable and demonstrates phase changes. The phonon dispersion relation and phonon density of state were also investigated using density functional perturbation theory. The obtained Debye temperatureθDfor a perfect Si crystal had a minimum value of 448 K atT= 42 K and a maximum value of 671 K at the high-temperature limit, which is consistent with the experimental results reported by Flubacher. Moreover, the Debye temperature decreased with increases in the VC size. VC defects had minimal effects on the heat capacity (Cv) value when temperatures were below 150 K. As the temperature was higher than 150 K, the heat capacity gradually increased with increasing temperature until it achieved a constant value of 11.8 cal/cell·K. The heat capacity significantly decreased as the VC size increased. For a 2 × 2 × 2 superlattice Si crystal containing a hexagonal ring VC (HRVC10), the heat capacity decreased by approximately 17%.

scholarly journals Electronic Heat Capacity and Lattice Softening of Partially Deuterated Compounds of κ-(BEDT-TTF)2Cu[N(CN)2]Br

Crystals ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 2
Author(s):  
Yuki Matsumura ◽  
Shusaku Imajo ◽  
Satoshi Yamashita ◽  
Hiroki Akutsu ◽  
Yasuhiro Nakazawa
Keyword(s):  
Heat Capacity ◽  
Magnetic Fields ◽  
Volume Fraction ◽  
Heat Capacities ◽  
Organic Superconductors ◽  
Electronic Heat Capacity ◽  
Temperature Dependences ◽  
Electronic Heat ◽  
Capacity Data ◽  
Lattice Softening

Thermodynamic investigation by calorimetric measurements of the layered organic superconductors, κ-(BEDT-TTF)2Cu[N(CN)2]Br and its partially deuterated compounds of κ-(d[2,2]-BEDT-TTF)2Cu[N(CN)2]Br and κ-(d[3,3]-BEDT-TTF)2Cu[N(CN)2]Br, performed in a wide temperature range is reported. The latter two compounds were located near the metal–insulator boundary in the dimer-Mott phase diagram. From the comparison of the temperature dependences of their heat capacities, we indicated that lattice heat capacities of the partially deuterated compounds were larger than that of the pristine compound below about 40 K. This feature probably related to the lattice softening was discussed also by the sound velocity measurement, in which the dip-like structures of the Δv/v were observed. We also discussed the variation of the electronic heat capacity under magnetic fields. From the heat capacity data at magnetic fields up to 6 T, we evaluated that the normal-state γ value of the partially deuterated compound, κ-(d[3,3]-BEDT-TTF)2Cu[N(CN)2]Br, was about 3.1 mJ K−2 mol−1. Under the magnetic fields higher than 3.0 T, we observed that the magnetic-field insulating state was induced due to the instability of the mid-gap electronic state peculiar for the two-dimensional dimer-Mott system. Even though the volume fraction was much reduced, the heat capacity of κ-(d[3,3]-BEDT-TTF)2Cu[N(CN)2]Br showed a small hump structure probably related to the strong coupling feature of the superconductivity near the boundary.

Development of the room temperature protocol based on room temperature ionic liquids and surfactant ionic liquids for the synthesis of derivatives of 2-amino-thiazoles and thermo-physical analysis of the synthesized derivatives using TGA-DSC.

2020 ◽  
Vol 10 ◽  
Author(s):  
Chandrakant Sarode ◽  
Sachin Yeole ◽  
Ganesh Chaudhari ◽  
Govinda Waghulde ◽  
Gaurav Gupta
Keyword(s):  
Thermal Analysis ◽  
Heat Capacity ◽  
Ionic Liquids ◽  
Specific Heat ◽  
Specific Heat Capacity ◽  
Room Temperature ◽  
Heat Capacity Data ◽  
General Strategy ◽  
Capacity Data ◽  
Derivatives Of

Aims: To develop an efficient protocol, which involves an elegant exploration of the catalytic potential of both the room temperature and surfactant ionic liquids towards the synthesis of biologically important derivatives of 2-aminothiazole. Objective: Specific heat capacity data as a function of temperature for the synthesized 2- aminothiazole derivatives has been advanced by exploring their thermal profiles. Method: The thermal gravimetry analysis and differential scanning calorimetry techniques are used systematically. Results: The present strategy could prove to be a useful general strategy for researchers working in the field of surfactants and surfactant based ionic liquids towards their exploration in organic synthesis. In addition to that, effect of electronic parameters on the melting temperature of the corresponding 2-aminothiazole has been demonstrated with the help of thermal analysis. Specific heat capacity data as a function of temperature for the synthesized 2-aminothiazole derivatives has also been reported. Conclusion: Melting behavior of the synthesized 2-aminothiazole derivatives is to be described on the basis of electronic effects with the help of thermal analysis. Additionally, the specific heat capacity data can be helpful to the chemists, those are engaged in chemical modelling as well as docking studies. Furthermore, the data also helps to determine valuable thermodynamic parameters such as entropy and enthalpy.

Heat capacities and enthalpies of fusion and transformation for solvates of some salts with dimethyl sulfoxide and dimethylformamide

1988 ◽  
Vol 53 (12) ◽  
pp. 3072-3079
Author(s):  
Mojmír Skokánek ◽  
Ivo Sláma
Keyword(s):  
Heat Capacity ◽  
Phase Transformation ◽  
Phase Transformations ◽  
Dimethyl Sulfoxide ◽  
Liquidus Temperature ◽  
Molar Heat Capacity ◽  
Solid Phase ◽  
Zinc Nitrate ◽  
Heat Capacities ◽  
Liquid Phases

Molar heat capacities and molar enthalpies of fusion of the solvates Zn(NO3)2 . 2·24 DMSO, Zn(NO3)2 . 8·11 DMSO, Zn(NO3)2 . 6 DMSO, NaNO3 . 2·85 DMSO, and AgNO3 . DMF, where DMSO is dimethyl sulfoxide and DMF is dimethylformamide, have been determined over the temperature range 240 to 400 K. Endothermic peaks found for the zinc nitrate solvates below the liquidus temperature have been ascribed to solid phase transformations. The molar enthalpies of the solid phase transformations are close to 5 kJ mol-1 for all zinc nitrate solvates investigated. The dependence of the molar heat capacity on the temperature outside the phase transformation region can be described by a linear equation for both the solid and liquid phases.

scholarly journals Estimating a Stoichiometric Solid’s Gibbs Free Energy Model by Means of a Constrained Evolutionary Strategy

Materials ◽  
2021 ◽  
Vol 14 (2) ◽  
pp. 471
Author(s):  
Constantino Grau Turuelo ◽  
Sebastian Pinnau ◽  
Cornelia Breitkopf
Keyword(s):  
Heat Capacity ◽  
Free Energy ◽  
Evolutionary Strategy ◽  
Data Sets ◽  
Automatic Data ◽  
Physical Constraints ◽  
Stoichiometric Model ◽  
Covariance Matrix Adaptation ◽  
Dsc Measurements ◽  
Capacity Data

Modeling of thermodynamic properties, like heat capacities for stoichiometric solids, includes the treatment of different sources of data which may be inconsistent and diverse. In this work, an approach based on the covariance matrix adaptation evolution strategy (CMA-ES) is proposed and described as an alternative method for data treatment and fitting with the support of data source dependent weight factors and physical constraints. This is applied to a Gibb’s Free Energy stoichiometric model for different magnesium sulfate hydrates by means of the NASA9 polynomial. Its behavior is proved by: (i) The comparison of the model to other standard methods for different heat capacity data, yielding a more plausible curve at high temperature ranges; (ii) the comparison of the fitted heat capacity values of MgSO4·7H2O against DSC measurements, resulting in a mean relative error of a 0.7% and a normalized root mean square deviation of 1.1%; and (iii) comparing the Van’t Hoff and proposed Stoichiometric model vapor-solid equilibrium curves to different literature data for MgSO4·7H2O, MgSO4·6H2O, and MgSO4·1H2O, resulting in similar equilibrium values, especially for MgSO4·7H2O and MgSO4·6H2O. The results show good agreement with the employed data and confirm this method as a viable alternative for fitting complex physically constrained data sets, while being a potential approach for automatic data fitting of substance data.

Phonon dispersion and heat capacity in cross-β form of poly(O-acetyl, l-serine)

Polymer ◽  
2000 ◽  
Vol 41 (6) ◽  
pp. 2095-2104 ◽  
Author(s):  
N.K. Misra ◽  
D. Kapoor ◽  
P. Tandon ◽  
V.D. Gupta
Keyword(s):  
Heat Capacity ◽  
Phonon Dispersion

Theoretical and experimental investigation of point defects in cubic boron nitride

MRS Advances ◽  
2017 ◽  
Vol 2 (29) ◽  
pp. 1545-1550 ◽  
Author(s):  
Nicholas L. McDougall ◽  
Jim G. Partridge ◽  
Desmond W. M. Lau ◽  
Philipp Reineck ◽  
Brant C. Gibson ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Cubic Boron Nitride ◽  
Optical Emission ◽  
Wide Band ◽  
Wide Band Gap ◽  
Edge Structure ◽  
X Ray ◽  
Substitutional Defects ◽  
X Ray Absorption ◽  
Annealing Experiments

ABSTRACTCubic boron nitride (cBN) is a synthetic wide band gap material that has attracted attention due to its high thermal conductivity, optical transparency and optical emission. In this work, defects in cBN have been investigated using experimental and theoretical X-ray absorption near edge structure (XANES). Vacancy and O substitutional defects were considered, with O substituted at the N site (ON) to be the most energetically favorable. All defects produce unique signatures in either the B or N K-edges and can thus be identified using XANES. The calculations coupled with electron-irradiation / annealing experiments strongly suggest that ON is the dominant defect in irradiated cBN and remains after annealing. This defect is a likely source of optical emission in cBN.

Study of thermo-elastic and lattice dynamics properties of half-Heusler compounds XMgAl (X = Li, Na) by computational investigations

2019 ◽  
Vol 33 (08) ◽  
pp. 1950093 ◽  
Author(s):  
A. Afaq ◽  
Abu Bakar ◽  
M. Rizwan ◽  
M. Aftab Fareed ◽  
H. Bushra Munir ◽  
...  
Keyword(s):  
Debye Temperature ◽  
Elastic Constants ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Dynamic Properties ◽  
Mechanical Parameters ◽  
Heusler Compounds ◽  
Generalized Gradient ◽  
Text Type ◽  
Quantum Espresso

In this study, thermo-elastic and lattice dynamic properties of XMgAl (X = Li, Na) half-Heusler compounds are investigated using density functional theory implemented in WIEN2k and Quantum ESPRESSO codes. Generalized gradient approximation (GGA) as an exchange correlation function has been used in Kohn–Sham equations. Firstly, the structure of these Heusler compounds is optimized and then these optimized parameters are used to find three elastic constants [Formula: see text], [Formula: see text] and [Formula: see text] for [Formula: see text] type structures. Three elastic constants are then used to determine different elastic moduli like bulk modulus, shear modulus, Young’s modulus and other mechanical parameters like Pugh’s ratio, Poisson’s ratio, anisotropic ratio, sound velocities, Debye temperature and melting temperature. On behalf of these mechanical parameters, the brittle/ductile nature and isotropic/anisotropic behavior of the materials has been studied. Different regions of vibrational modes in the materials are also discussed on behalf of Debye temperature calculations. The vibrational properties of the half-Heusler compounds are computed using Martins–Troullier pseudo potentials implemented in Quantum ESPRESSO. The phonon dispersion curves and phonon density of states in first Brillion zone are obtained and discussed. Reststrahlen band of LiMgAl is found greater than NaMgAl.

Sign in / Sign up

Export Citation Format

Share Document