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Thermodynamics in Material Science

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A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Thermodynamics".

Deadline for manuscript submissions: closed (28 February 2018) | Viewed by 59846

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Prof. Dr. Leslie Glasser

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Guest Editor

Nanochemistry Research Institute, Department of Chemistry, Curtin University, Perth 6845, West Australia, Australia
Interests: thermodynamics of the solid state; mathematics for chemistry; country life

Prof. Dr. H. Donald Brooke Jenkins

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Guest Editor

Department of Chemistry, University of Warwick, Coventry CV4 7AL, West Midlands, UK
Interests: development of Volume-Based Thermodynamics (VBT) and of the Thermodynamic Difference Rule (TDR); organ repertoire; painting; bridge

Special Issue Information

Dear Colleagues,

Thermodynamics has two traditional aspects: The generation of experimental data (then collected into databases) and the theoretical relationships which exist between different data types. These provide the wherewithal by which the stability (or instability) of a material can be understood, to develop energy storage possibilities, establish behavior with changes in temperature and pressure, understand solubility, describe mixture properties, and monitor transport properties, such as heat conduction, viscosity, and so forth.

The number of materials involved and envisaged by far exceeds the possibilities of experimental investigation, resulting in a need for predictive methods. Early researchers established simple empirical relations; in more recent times, these rules have been expanded by such methods as group contributions, correlations and quantum mechanical methods.

The range of materials of current involvement extend well beyond traditional interests to ionic liquids, to minerals, to semiconductors, etc., while the concern with conditions extends to such as exist within the earth and planets or in outer space, as well as behavior under intense radiation.

We invite contributions to this Special Issue in order to illustrate the scope and strength of modern thermodynamics and related topics.

Prof. Dr. Leslie Glasser
Prof. Dr. H. Donald Brooke Jenkins
Guest Editors

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Entropy is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

Databases
ionic solids
ionic liquids
minerals
semiconductors
entropy
enthalpy
energy
Gibbs energy
heat capacity
transport properties
correlations
temperature
pressure
radiation
energy storage

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Published Papers (11 papers)

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Editorial

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2 pages, 156 KiB

Open AccessEditorial

Thermodynamics in Material Science

by Leslie Glasser and H. Donald Brooke Jenkins

Entropy 2018, 20(7), 532; https://doi.org/10.3390/e20070532 - 16 Jul 2018

Cited by 1 | Viewed by 4993

Abstract

n/a Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

Research

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16 pages, 10579 KiB

Open AccessArticle

Relation between Self-Organization and Wear Mechanisms of Diamond Films

by Vitali Podgursky, Andrei Bogatov, Maxim Yashin, Sergey Sobolev and Iosif S. Gershman

Entropy 2018, 20(4), 279; https://doi.org/10.3390/e20040279 - 13 Apr 2018

Cited by 13 | Viewed by 3914

Abstract

The study deals with tribological properties of diamond films that were tested under reciprocal sliding conditions against Si₃N₄ balls. Adhesive and abrasive wear are explained in terms of nonequilibrium thermodynamic model of friction and wear. Surface roughness alteration and film deformation induce instabilities in the tribological system, therefore self-organization can occur. Instabilities can lead to an increase of the real contact area between the ball and film, resulting in the seizure between the sliding counterparts (degenerative case of self-organization). However, the material cannot withstand the stress and collapses due to high friction forces, thus this regime of sliding corresponds to the adhesive wear. In contrast, a decrease of the real contact area leads to the decrease of the coefficient of friction (constructive self-organization). However, it results in a contact pressure increase on the top of asperities within the contact zone, followed by material collapse, i.e., abrasive wear. Mentioned wear mechanisms should be distinguished from the self-lubricating properties of diamond due to the formation of a carbonaceous layer. Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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14 pages, 52203 KiB

Open AccessArticle

Dynamic Model for a Uniform Microwave-Assisted Continuous Flow Process of Ethyl Acetate Production

by Yuanyuan Wu, Tao Hong, Zhengming Tang and Chun Zhang

Entropy 2018, 20(4), 241; https://doi.org/10.3390/e20040241 - 2 Apr 2018

Cited by 5 | Viewed by 4364

Abstract

The aim of this work is to present a model of a reaction tube with cross structures in order to improve ethyl acetate production and microwave heating uniformity. A commercial finite element software, COMSOL Multiphysics 4.3a (Newton, MA, USA), is used to build the proposed model for a BJ-22 rectangular waveguide system. Maxwell’s equations, the heat conduction equation, reaction kinetics equation and Navier-Stokes equation are combined to describe the continuous flow process. The electric field intensity, the temperature, the concentration of water, the coefficient of variation (COV) and the mean temperature at different initial velocities are compared to obtain the best flow rate. Four different initial velocities are employed to discuss the effect of flow velocity on the heating uniformity and heating efficiency. The point temperatures are measured by optical fibers to verify the simulated results. The results show the electric field intensity distributions at different initial velocities have little difference, which means the initial velocity will have the decisive influence on the heating process. At lower velocity, the COV will be smaller, which means better heating uniformity. Meanwhile, the distance between each cross structure has great influence on the heating uniformity and heating efficiency, while the angle has little. The proposed model can be applied to large-scale production of microwave-assisted ethyl acetate production. Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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2598 KiB

Open AccessArticle

On the Deposition Equilibrium of Carbon Nanotubes or Graphite in the Reforming Processes of Lower Hydrocarbon Fuels

by Zdzisław Jaworski and Paulina Pianko-Oprych

Entropy 2017, 19(12), 650; https://doi.org/10.3390/e19120650 - 30 Nov 2017

Cited by 2 | Viewed by 4206

Abstract

The modeling of carbon deposition from C-H-O reformates has usually employed thermodynamic data for graphite, but has rarely employed such data for impure filamentous carbon. Therefore, electrochemical data for the literature on the chemical potential of two types of purified carbon nanotubes (CNTs) are included in the study. Parameter values determining the thermodynamic equilibrium of the deposition of either graphite or CNTs are computed for dry and wet reformates from natural gas and liquefied petroleum gas. The calculation results are presented as the atomic oxygen-to-carbon ratio (O/C) against temperature (200 to 100 °C) for various pressures (1 to 30 bar). Areas of O/C for either carbon deposition or deposition-free are computed, and indicate the critical O/C values below which the deposition can occur. Only three types of deposited carbon were found in the studied equilibrium conditions: Graphite, multi-walled CNTs, and single-walled CNTs in bundles. The temperature regions of the appearance of the thermodynamically stable forms of solid carbon are numerically determined as being independent of pressure and the analyzed reactants. The modeling indicates a significant increase in the critical O/C for the deposition of CNTs against that for graphite. The highest rise in the critical O/C, of up to 290% at 30 bar, was found for the wet reforming process. Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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2546 KiB

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Investigating the Thermodynamic Performances of TO-Based Metamaterial Tunable Cells with an Entropy Generation Approach

by Guoqiang Xu, Haochun Zhang, Xiu Zhang and Yan Jin

Entropy 2017, 19(10), 538; https://doi.org/10.3390/e19100538 - 13 Oct 2017

Cited by 10 | Viewed by 3910

Abstract

Active control of heat flux can be realized with transformation optics (TO) thermal metamaterials. Recently, a new class of metamaterial tunable cells has been proposed, aiming to significantly reduce the difficulty of fabrication and to flexibly switch functions by employing several cells assembled on related positions following the TO design. However, owing to the integration and rotation of materials in tunable cells, they might lead to extra thermal losses as compared with the previous continuum design. This paper focuses on investigating the thermodynamic properties of tunable cells under related design parameters. The universal expression for the local entropy generation rate in such metamaterial systems is obtained considering the influence of rotation. A series of contrast schemes are established to describe the thermodynamic process and thermal energy distributions from the viewpoint of entropy analysis. Moreover, effects of design parameters on thermal dissipations and system irreversibility are investigated. In conclusion, more thermal dissipations and stronger thermodynamic processes occur in a system with larger conductivity ratios and rotation angles. This paper presents a detailed description of the thermodynamic properties of metamaterial tunable cells and provides reference for selecting appropriate design parameters on related positions to fabricate more efficient and energy-economical switchable TO devices. Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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5904 KiB

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An Entropy Based Low-Cycle Fatigue Life Prediction Model for Solder Materials

by Jundong Wang and Yao Yao

Entropy 2017, 19(10), 503; https://doi.org/10.3390/e19100503 - 25 Sep 2017

Cited by 29 | Viewed by 4737

Abstract

Fatigue damage is an irreversible progression which can be represented by the entropy increase, and it is well known that the second law of thermodynamics can describe an irreversible process. Based on the concept of entropy, the second law of thermodynamics can provide the changing direction of system. In the current study, a new entropy increment model is developed based on the frame work of continuum damage mechanics. The proposed model is applied to determine the entropy increment during the fatigue damage process. Based on the relationship between entropy and fatigue life, a new fatigue life prediction model is proposed with clear physical meaning. To verify the proposed model, eight groups of experiments were performed with different aging and experimental conditions. The theoretical predictions show good agreement with the experimental data. It is noted that with higher aging temperatures, the value of

ε_{th} / ε_{cr}

becomes larger and the residual fatigue life reduces. The value of

ε_{th} / ε_{cr}

goes larger and the residual fatigue life becomes shorter with higher strain amplitude. Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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10408 KiB

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On the Fragility of Bulk Metallic Glass Forming Liquids

by Isabella Gallino

Entropy 2017, 19(9), 483; https://doi.org/10.3390/e19090483 - 10 Sep 2017

Cited by 31 | Viewed by 9731

Abstract

In contrast to pure metals and most non-glass forming alloys, metallic glass-formers are moderately strong liquids in terms of fragility. The notion of fragility of an undercooling liquid reflects the sensitivity of the viscosity of the liquid to temperature changes and describes the degree of departure of the liquid kinetics from the Arrhenius equation. In general, the fragility of metallic glass-formers increases with the complexity of the alloy with differences between the alloy families, e.g., Pd-based alloys being more fragile than Zr-based alloys, which are more fragile than Mg-based alloys. Here, experimental data are assessed for 15 bulk metallic glasses-formers including the novel and technologically important systems based on Ni-Cr-Nb-P-B, Fe-Mo-Ni-Cr-P-C-B, and Au-Ag-Pd-Cu-Si. The data for the equilibrium viscosity are analyzed using the Vogel–Fulcher–Tammann (VFT) equation, the Mauro–Yue–Ellison–Gupta–Allan (MYEGA) equation, and the Adam–Gibbs approach based on specific heat capacity data. An overall larger trend of the excess specific heat for the more fragile supercooled liquids is experimentally observed than for the stronger liquids. Moreover, the stronger the glass, the higher the free enthalpy barrier to cooperative rearrangements is, suggesting the same microscopic origin and rigorously connecting the kinetic and thermodynamic aspects of fragility. Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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8637 KiB

Open AccessArticle

On Increased Arc Endurance of the Cu–Cr System Materials

by Iosif S. Gershman, Eugeniy I. Gershman, Alexander E. Mironov, German S. Fox-Rabinovich and Stephen C. Veldhuis

Entropy 2017, 19(8), 386; https://doi.org/10.3390/e19080386 - 27 Jul 2017

Cited by 7 | Viewed by 4679

Abstract

The study deals with arc resistance of composite Cu–Cr system materials of various compositions. The microstructure of materials exposed to an electric arc was investigated. Despite varying initial chromium contents, the same structure was formed in the arc exposure zones of all the [...] Read more.

(This article belongs to the Special Issue Thermodynamics in Material Science)

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1171 KiB

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Analysis of a Hybrid Thermoelectric Microcooler: Thomson Heat and Geometric Optimization

by Pablo Eduardo Ruiz Ortega and Miguel Angel Olivares-Robles

Entropy 2017, 19(7), 312; https://doi.org/10.3390/e19070312 - 29 Jun 2017

Cited by 18 | Viewed by 4799

Abstract

In this work, we analyze the thermodynamics and geometric optimization of thermoelectric elements in a hybrid two-stage thermoelectric micro cooler (TEMC). We propose a novel procedure to improve the performance of the micro cooler based on optimum geometric parameters, cross sectional area (A) and length (L), of the semiconductor elements. Our analysis takes into account the Thomson effect to show its role on the performance of the system. We obtain dimensionless temperature spatial distributions, coefficient of performance

(C O P)

and cooling power

(Q_{c})

in terms of the electric current for different values of the geometric ratio

ω = A / L

. In our analysis we consider two cases: (a) the same materials in both stages (homogeneous system); and (b) different materials in each stage (hybrid system). We introduce the geometric parameter,

W = ω_{1} / ω_{2}

, to optimize the micro device considering the geometric parameters of both stages,

w_{1}

and

w_{2}

. Our results show the optimal configuration of materials that must be used in each stage. The Thomson effect leads to a slight improvement on the performance of the micro cooler. We determine the optimal electrical current to obtain the best performance of the TEMC. Geometric parameters have been optimized and results show that the hybrid system reaches a maximum cooling power

15.9

% greater than the one-stage system (with the same electric current

I = 0.49

A), and 11% greater than a homogeneous system, when

ω = 0.78

. The optimization of the ratio in the number of thermocouples in each stage shows that

(C O P)

and

(Q_{c})

increase as the number of thermocouples in the second stage increase too, but with

W = 0.94

. We show that when two materials with different performances are placed in each stage, the optimal configuration of materials in the stages of the system must be determined to obtain a better performance of the hybrid two-stage TEMC system. These results are important because we offer a novel procedure to optimize a thermoelectric micro cooler considering the geometry of materials at a micro level. Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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5166 KiB

Open AccessArticle

Enthalpy of Mixing in Al–Tb Liquid

by Shihuai Zhou, Carl Tackes and Ralph Napolitano

Entropy 2017, 19(6), 290; https://doi.org/10.3390/e19060290 - 21 Jun 2017

Cited by 2 | Viewed by 6550

Abstract

The liquid-phase enthalpy of mixing for Al–Tb alloys is measured for 3, 5, 8, 10, and 20 at% Tb at selected temperatures in the range from 1364 to 1439 K. Methods include isothermal solution calorimetry and isoperibolic electromagnetic levitation drop calorimetry. Mixing enthalpy is determined relative to the unmixed pure (Al and Tb) components. The required formation enthalpy for the Al₃Tb phase is computed from first-principles calculations. Based on our measurements, three different semi-empirical solution models are offered for the excess free energy of the liquid, including regular, subregular, and associate model formulations. These models are also compared with the Miedema model prediction of mixing enthalpy. Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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1270 KiB

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On the Configurational Entropy of Nanoscale Solutions for More Accurate Surface and Bulk Nano-Thermodynamic Calculations

by Andras Dezso and George Kaptay

Entropy 2017, 19(6), 248; https://doi.org/10.3390/e19060248 - 27 May 2017

Cited by 15 | Viewed by 6146

Abstract

The configurational entropy of nanoscale solutions is discussed in this paper. As follows from the comparison of the exact equation of Boltzmann and its Stirling approximation (widely used for both macroscale and nanoscale solutions today), the latter significantly over-estimates the former for nano-phases and surface regions. On the other hand, the exact Boltzmann equation cannot be used for practical calculations, as it requires the calculation of the factorial of the number of atoms in a phase, and those factorials are such large numbers that they cannot be handled by commonly used computer codes. Herewith, a correction term is introduced in this paper to replace the Stirling approximation by the so-called “de Moivre approximation”. This new approximation is a continuous function of the number of atoms/molecules and the composition of the nano-solution. This correction becomes negligible for phases larger than 15 nm in diameter. However, the correction term does not cause mathematical difficulties, even if it is used for macro-phases. Using this correction, future nano-thermodynamic calculations will become more precise. Equations are worked out for both integral and partial configurational entropies of multi-component nano-solutions. The equations are correct only for nano-solutions, which contain at least a single atom of each component (below this concentration, there is no sense to make any calculations). Full article

(This article belongs to the Special Issue Thermodynamics in Material Science)

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