Thermodynamics with the Grüneisen parameter: Fundamentals and applications to high pressure physics and geophysics

Stacey, Frank D.; Hodgkinson, Jane H.

doi:10.1016/j.pepi.2018.10.006

Cited by 81 publications

(54 citation statements)

References 68 publications

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“…Because of Maxwell relations, Grüneisen parameters can be linked to several thermodynamic properties and can be computed in different ways in practical calculations. 29,30 Within the QHA, mode-specific Grüneisen parameters γqj are usually expressed as the change of the phonon frequency with respect to volume V, relative to the equilibrium volume…”

Section: A Mode Grüneisen Parametersmentioning

confidence: 99%

Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method

Linnera

Erba

Karttunen

2019

The Journal of Chemical Physics

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Cubic cuprous oxide, Cu 2 O, is characterized by a peculiar structural response to temperature: it shows a relatively large negative thermal expansion below 250 K, then followed by a positive thermal expansion at higher temperatures. The two branches of its thermal expansion (negative and positive) are almost perfectly symmetric at low temperatures, with the minimum of its lattice parameter at about 250 K and with the lattice parameter at 500 K almost coinciding with that at 0 K. We perform lattice-dynamical quantum-mechanical calculations to investigate the thermal expansion of Cu 2 O. Phonon mode-specific Grüneisen parameters are computed, which allows us to identify different spectral regions of atomic vibrations responsible for the two distinct regimes of thermal expansion. Two different computational approaches are explored, their results compared, and their numerical aspects critically assessed: a well-established method based on the quasiharmonic approximation, where harmonic frequencies are computed at different lattice volumes, and an alternative approach, where quadratic and cubic interatomic force-constants are computed at a single volume. The latter scheme has only recently become computationally feasible in the context of lattice thermal conductivity simulations. When proper numerical parameters are used (phonon sampling, tolerances, etc.), the two approaches are here shown to provide a very consistent description, yet at a rather different computational cost. All of the experimentally observed features of the complex thermal expansion of Cu 2 O are correctly reproduced up to 500 K, with a slight overall underestimation of the volume contraction.

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Section: A Mode Grüneisen Parametersmentioning

confidence: 99%

Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method

Linnera

Erba

Karttunen

2019

The Journal of Chemical Physics

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“…This combination allows the granular media to transfer the load vectors and reorganize the media during the displacement of the bullet. The Grüneisen parameter is conventionally written as a dimensionless combination of the expansion coefficient, bulk modulus, density and specific heat and can also be presented in terms of elastic moduli and their pressure derivatives, providing a quantitative link between thermal and mechanical parameters [ 44 ]. The material properties and constant values considered for the simulation are shown in Table 4 [ 25 , 32 , 45 , 46 ].…”

Section: Methodsmentioning

confidence: 99%

Simulation of Bullet Fragmentation and Penetration in Granular Media

et al. 2020

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The aim of this work is to simulate the fragmentation of bullets impacted through granular media, in this case, sand. In order to validate the simulation, a group of experiments were conducted with the sand contained in two different box prototypes. The walls of the first box were constructed with fiberglass and the second with plywood. The prototypes were subjected to the impact force of bullets fired 15 m away from the box. After the shots, X-ray photographs were taken to observe the penetration depth. Transient numerical analyses were conducted to simulate these physical phenomena by using the smooth particle hydrodynamics (SPH) module of ANSYS® 2019 AUTODYN software. Advantageously, this module considers the granular media as a group of uniform particles capable of transferring kinetic energy during the elastic collision component of an impact. The experimental results demonstrated a reduction in the maximum bullet kinetic energy of 2750 J to 100 J in 0.8 ms. The numerical results compared with the X-ray photographs showed similar results demonstrating the capability of sand to dissipate kinetic energy and the fragmentation of the bullet caused at the moment of impact.

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“…After analyzing the data, we have separated E′ and A1 modes, and we examined them separately. Grüneisen model provides a quantitative connection between thermal and mechanical properties [35]. We use it to obtain the first-order thermal coefficients of the sample.…”

Section: Methodsmentioning

confidence: 99%

Temperature Dependent (83-483 K) Raman Spectroscopy Analysis of CVD Grown Ws2 Monolayers

Öper

Perkgöz

2020

Eskişehir Technical University Journal of Science and Technology a - Applied Sciences and Engineering

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For novel materials to be used in practical applications, their temperature dependent behavior and limitations need to be understood thoroughly. For example, the mobility of charge carriers, one of the important performance parameters in transistors, strongly depend on the change in the ambient temperature. Hence, characterization of potential optoelectronic materials at extreme temperatures is critical for future applications. In this study, we report on the changes of Raman scattering spectra as the temperature is changed from 83 K to 483 K for the 2D transition metal dichalcogenide materials, namely WS2 monolayers formed by chemical vapor deposition technique (CVD). Our results show that both E′ (E 1 2g) and A1(A1g) modes red shift linearly as the temperature increases. The first order thermal coefficients have been calculated with the Grüneisen model, which suggests that in-plane mode is affected more by the increased temperature than that of out of plane mode. This difference is attributed to the defects in the sample as the flakes are grown by the CVD method. We also investigated the temperature dependence of the second order, 2LA(M) (at 345.7 cm-1) which is one of the most intense peaks in the spectra.

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Thermodynamics with the Grüneisen parameter: Fundamentals and applications to high pressure physics and geophysics

Cited by 81 publications

References 68 publications

Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method

Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method

Simulation of Bullet Fragmentation and Penetration in Granular Media

Temperature Dependent (83-483 K) Raman Spectroscopy Analysis of CVD Grown Ws2 Monolayers

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