scholarly journals High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

2014 ◽  
Vol 90 (17) ◽  
Author(s):  
Cormac Toher ◽  
Jose J. Plata ◽  
Ohad Levy ◽  
Maarten de Jong ◽  
Mark Asta ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Debye Temperature ◽  
High Throughput ◽  
Debye Model ◽  
Grüneisen Parameter ◽  
Gruneisen Parameter ◽  
Computational Screening

Elastic and Thermal Properties of SrCo1-xScxO3-δ

2014 ◽  
Vol 975 ◽  
pp. 283-287
Author(s):  
Rasna Thakur ◽  
Rajesh K. Thakur ◽  
N.K. Gaur
Keyword(s):  
Thermal Properties ◽  
Specific Heat ◽  
Debye Temperature ◽  
Elastic Constants ◽  
Cohesive Energy ◽  
Second Order ◽  
Grüneisen Parameter ◽  
Gruneisen Parameter ◽  
Rigid Ion Model

We have investigated the elastic and thermal properties for perovskite SrCo1-xScxO3-d, by means of Modified Rigid Ion Model (MRIM). We have also computed the second order Elastic constants (SOECs) and their combinations. Besides we have reported the cohesive energy (f), Debye temperature (θD) and Gruneisen parameter (γ). The variation of specific heat (C) at temperature 15 K≤x≤1000 K is computed for SrCo1-xScxO3-d. The computed properties reproduce well with the available data in literature.

scholarly journals Inherent anharmonicity of harmonic solids

2022 ◽  
Author(s):  
Matthias Agne ◽  
Shashwat Anand ◽  
Jeffrey Snyder
Keyword(s):  
Thermal Conductivity ◽  
Thermal Expansion ◽  
Kinetic Energy ◽  
Harmonic Approximation ◽  
Grüneisen Parameter ◽  
Mass Model ◽  
Gruneisen Parameter ◽  
Atomic Vibrations ◽  
New Ideas ◽  
Anharmonic Interactions

Abstract Atomic vibrations, in the form of phonons, are foundational in describing the thermal behavior of materials. The possible frequencies of phonons in materials are governed by the complex bonding between atoms, which is physically represented by a spring-mass model that can account for interactions (spring forces) between the atoms (masses). The lowest order, harmonic, approximation only considers linear forces between atoms and is thought incapable of explaining phenomena like thermal expansion and thermal conductivity, which are attributed to non-linear, anharmonic, interactions. Here we show that the kinetic energy of atoms in a solid produces a pressure much like the kinetic energy of atoms in a gas does. This vibrational or phonon pressure naturally increases with temperature, as it does in a gas, and therefore results in a thermal expansion. Because thermal expansion thermodynamically defines a Grüneisen parameter, which is a typical metric of anharmonicity, we show that even a harmonic solid will necessarily have some anharmonicity. A consequence of this phonon pressure model is a harmonic estimation of the Grüneisen parameter from the ratio of the transverse and longitudinal speeds of sound. We demonstrate the immediate utility of this model by developing a high-throughput harmonic estimate of lattice thermal conductivity that is comparable to other state-of-the-art estimations. By linking harmonic and anharmonic properties explicitly, this study provokes new ideas about the fundamental nature of anharmonicity, while also providing a basis for new materials engineering design metrics.

The Debye temperature and Grüneisen parameter of the CaLa2S4-La2S3 system

2002 ◽  
Vol 44 (6) ◽  
pp. 1067-1070 ◽  
Author(s):  
S. M. Luguev ◽  
N. V. Lugueva ◽  
Sh. M. Ismailov
Keyword(s):  
Debye Temperature ◽  
Grüneisen Parameter ◽  
Gruneisen Parameter

ENTROPY FOR PERICLASE AT HIGH COMPRESSIONS AND AT HIGH TEMPERATURES

2011 ◽  
Vol 25 (28) ◽  
pp. 2183-2191 ◽  
Author(s):  
S. K. SHARMA ◽  
B. K. SHARMA ◽  
R. KUMAR ◽  
B. S. SHARMA
Keyword(s):  
Debye Temperature ◽  
High Temperatures ◽  
Volume Ratio ◽  
Grüneisen Parameter ◽  
Gruneisen Parameter ◽  
Volume Dependence

We derive a relation for computing volume dependence of entropy at selected isotherms. This formula is based on the Al'tshuler et al. model (J. Appl. Mech. Tech. Phys.28 (1987) 129) for volume dependence of Grüneisen parameter. The formula for entropy obtained in the present study has been used to determine the results for MgO down to a volume ratio 0.50 at selected isotherms. The obtained results for entropy present a general agreement with those calculated by Cynn et al. (J. Phys. Chem.99(9) (1995) 7813). We also formulate a relationship between Debye temperature and entropy. And it is found that Debye temperature increases exponentially as entropy decreases.

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