Study on thermal conductivity and electrical resistivity of Al-Cu alloys obtained by Boltzmann transport equation and first-principles simulation: Semi-empirical approach

Choi, Garam; Kim, Hyo Seok; Lee, Kyungmoon; Park, Sang Hyun; Cha, JinHyeok; Chung, In; Lee, Won Bo

doi:10.1016/j.jallcom.2017.08.156

Cited by 16 publications

(7 citation statements)

References 43 publications

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“…Binary compounds with considerable corrosion resistance were then sent to the computational cluster to calculate their electrical conductivity (σ/τ); results shown in Figure 5, the top ten compounds are displayed. Values of electrical conductivity are at the same order of magnitude with the results of other theoretical studies [28,37]. The result shows carbides and nitrides of transition metal are well conductive and corrosion resistant, which agrees well with the reported experimental results [2,3,11].…”

Section: Electrical Conductivitysupporting

confidence: 90%

In Silico Screening and Design of Coating Materials for PEMFC Bipolar Plates

Liu

Feng

et al. 2018

Coatings

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Methods used to design coating materials for polymer electrolyte membrane fuel cells (PEMFCs) are unsystematic and time-consuming because current materials research relies on scientific intuition and trial and error experimentation. In this study, a feasible and more efficient scheme of screening and designing coating materials is established based on density function theory (DFT) utilizing the fast-growing computing capacity. The scheme consists of four steps: Elements selection by calculation of Pilling–Bedworth ratio and electrical resistivity, corrosion resistance assessment leveraging the Pourbaix diagram approach, running BoltzTrap code to calculate electrical conductivity ( σ / τ ), and interface binding strength evaluation by calculation of separation work. According to the calculation results, TiCo and TiCo3 are proposed to be the two most promising candidates because of relatively better properties required by harsh working environment of PEMFC. The high-throughput screening strategy established in this study makes the ideal of rapidly evaluating hundreds of thousands of possible coating materials candidates into reality and helps to indicate the direction of further synthesis efforts.

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Section: Electrical Conductivitysupporting

confidence: 90%

In Silico Screening and Design of Coating Materials for PEMFC Bipolar Plates

Liu

Feng

et al. 2018

Coatings

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“…TE power generators are mechanically reliable and environmentally stable electronic devices, operating without mechanical vibration and noise. The main interest in this technology is improving TE conversion performance for broader applications. − The capability of TE materials is typically evaluated by a dimensionless figure of merit ZT = σ S 2 T /(κ ele + κ lat ), where σ is the electrical conductivity, S is the Seebeck coefficient, the product σ S 2 is the power factor (PF), κ ele and κ lat are the electrical and lattice thermal conductivity, respectively, and T is the absolute temperature. − …”

Section: Introductionmentioning

confidence: 99%

High Thermoelectric Performance in n-Type Polycrystalline SnSe via Dual Incorporation of Cl and PbSe and Dense Nanostructures

Cha

Zhou

Lee

et al. 2019

ACS Appl. Mater. Interfaces

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Despite extensive studies on emerging thermoelectric material SnSe, its n-type form is largely underdeveloped mainly due to the difficulty in stabilizing the carrier concentration at the optimal level. Here, we dually introduce Cl and PbSe to induce n-type conduction in intrinsic p-type SnSe. PbSe alloying enhances the power factor and suppresses lattice thermal conductivity at the same time, giving a highest thermoelectric figure of merit ZT of 1.2 at 823 K for n-type polycrystalline SnSe materials. The best composition is Sn 0.90 Pb 0.15 Se 0.95 Cl 0.05 . Samples prepared by the solid-state reaction show a high maximum ZT (ZT max ) ∼1.1 and ∼0.8 parallel and perpendicular to the press direction of spark plasma sintering, respectively. Remarkably, post-ball milling and annealing processes considerably reduce structural anisotropy, thereby leading to a ZT max ∼1.2 along both the directions. Hence, the direction giving a ZT max is controllable for this system using the specialized preparation methods for specimens. Spherical aberration-corrected scanning transmission electron microscopic analyses reveal the presence of heavily dense edge dislocations and strain fields, not observed in the p-type counterparts, which contribute to decreasing lattice thermal conductivity. Our theoretical calculations employing a Callaway−Debye model support the experimental results for thermal transport and microscopic structures.

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“…In this study, we consider the scattering effects of defects, electrons, and elements; therefore, the relaxation time is mainly related to the temperature, and its relationship is τ~T −r . Therefore, the relaxation time was fitted approximately by using the semi-empirical formula and the experimental value of conductivity (σ exp ) [31][32][33][34]. The semi-empirical formula is…”

Section: Electron Relaxation Timementioning

confidence: 99%

“…Table S1: Experimental value used for calculations of electron relaxation time. References [30][31][32][33][34]43,47,50] are cited in the supplementary materials.…”

Section: Supplementary Materialsmentioning

confidence: 99%

First-Principles Calculations of Thermal and Electrical Transport Properties of bcc and fcc Dilute Fe–X (X = Al, Co, Cr, Mn, Mo, Nb, Ni, Ti, V, and W) Binary Alloys

Lin

Chong

Ding

et al. 2021

Metals

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The adiabatic shear sensitivity of ultra-high-strength steels is closely related to their thermal conductivity. Therefore, it is essential to investigate the effects of alloying elements on the thermal conductivity of ultra-high-strength steel. In this study, the variation in the scattering behavior of electrons with respect to temperature and the mechanism of three-phonon scattering were considered for obtaining the contributions of electrons and phonons, respectively, to the thermal conductivity of alloys while solving the Boltzmann transport equation. By predicting the effect of ten alloying elements on the electronic thermal conductivity (κe), it was found that, at 1200 K, the doping of iron with Ni and Cr endowed iron with κe values of 24.9 and 25.7 W/m K, respectively. In addition, the prediction for the lattice thermal conductivity (κL), which was performed without considering point defect scattering, indicated that elements such as Al, Co, Mn, Mo, V, and Cr demonstrate a positive effect on the lattice thermal conductivity, with values of 3.6, 3.7, 3.0, 3.1, 3.9, and 3.8 W/m K, respectively. The contribution of κL is only 5–15% of the total thermal conductivity (κtotal). The alloying elements exhibited a similar effect on κtotal and κe. Δκi; the change in thermal conductivity with respect to κ0 owing to the alloying element i was evaluated according to the total thermal conductivity. These values were used to understand the effect of the concentration of alloying elements on the thermal conductivity of iron. The Δκi values of Ni, Co, and W were 6.44, 6.80, and 6.06, respectively, indicating a reduction in the thermal conductivity of iron. This paper provides theoretical guidance for the design of ultra-high-strength steels with a high thermal conductivity.

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Study on thermal conductivity and electrical resistivity of Al-Cu alloys obtained by Boltzmann transport equation and first-principles simulation: Semi-empirical approach

Cited by 16 publications

References 43 publications

In Silico Screening and Design of Coating Materials for PEMFC Bipolar Plates

In Silico Screening and Design of Coating Materials for PEMFC Bipolar Plates

High Thermoelectric Performance in n-Type Polycrystalline SnSe via Dual Incorporation of Cl and PbSe and Dense Nanostructures

First-Principles Calculations of Thermal and Electrical Transport Properties of bcc and fcc Dilute Fe–X (X = Al, Co, Cr, Mn, Mo, Nb, Ni, Ti, V, and W) Binary Alloys

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