Mechanical properties of filled antimonide skutterudites

Zhang, L.; Rogl, Gerda; Grytsiv, A.; Puchegger, S.; Koppensteiner, J.; Spieckermann, Florian; Kabelka, H.; Reinecker, Marius; Rogl, P.; Schranz, W.; Zehetbauer, M.; Carpenter, Michael A.

doi:10.1016/j.mseb.2010.02.022

Cited by 92 publications

(48 citation statements)

References 48 publications

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“…In order to use a broader temperature range and to increase the output voltage and the efficiency, development is under way to connect in series several elements suitable for different temperature ranges, starting with a high-temperature element. Some of the typical materials are intermetallic compounds like iron-silicides or cobalt-antimonites (Ref 367,368). For this application, thermal spray exhibits the fundamental advantage that the multilayers can be made consecutively.…”

Section: Energy Harvesting and Energy Converter Devicesmentioning

confidence: 99%

The 2016 Thermal Spray Roadmap

et al. 2016

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Considerable progress has been made over the last decades in thermal spray technologies, practices and applications. However, like other technologies, they have to continuously evolve to meet new problems and market requirements. This article aims to identify the current challenges limiting the evolution of these technologies and to propose research directions and priorities to meet these challenges. It was prepared on the basis of a collection of short articles written by experts in thermal spray who were asked to present a snapshot of the current state of their specific field, give their views on current challenges faced by the field and provide some guidance as to the R&D required to meet these challenges. The article is divided in three sections that deal with the emerging thermal spray processes, coating properties and function, and biomedical, electronic, aerospace and energy generation applications.

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Section: Energy Harvesting and Energy Converter Devicesmentioning

confidence: 99%

The 2016 Thermal Spray Roadmap

et al. 2016

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“…The anisotropic Young's moduli for the different directions have also been determined (E i = 1/S ii , with i = 1, 2 or 3 and where S ii are the diagonal elements of the compliance matrix) and compared with the experimental values given in [40]. We have also calculated the shear moduli for the different directions [51]: G xy = C 66 , G xz = C 55 and G yz = C 44 . Finally, we have determined the Poisson coefficient for the three directions x, y and z as follows [51]:…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…In orthorhombic materials, we can define as well the Cauchy pressure for the three different directions: P x Cauchy = C 23 -C 44 , P y Cauchy = C 13 -C 55 and P z Cauchy = C 12 -C 66 (see table 4). From the results of the mechanical properties, we can extrapolate some conclusions on the character of the bonding in ZnSb.…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…Indeed, if it has first been shown theoretically that the Cauchy pressure induced by an electron gas has to be positive, at least in the cubic case [56,57] (this has been confirmed in most of the cubic metals). Experimental works have also shown the possibility of a slightly or strongly negative Cauchy pressure in respectively Iridium [44,49] and rare-earth or actinide metals [53].…”

Section: Elastic Propertiesmentioning

confidence: 99%

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Physical properties of thermoelectric zinc antimonide using first-principles calculations

et al. 2012

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Abstract:We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the thermoelectric properties of this already very promising thermoelectric material.Concerning the electronic properties, in addition to the band structure, we show that the Zn (Sb) crystallographically equivalent atoms are not exactly equivalent from the electronic point of view. Lattice dynamics, elastic and thermodynamic properties are found to be in good agreement with the experiments and they confirm the non equivalency of the zinc and antimony atoms from the vibrational point of view. The calculated elastic properties show a relatively weak anisotropy and the hardest direction is the y direction. We observe the presence of low energy modes involving both Zn and Sb atoms at about 5-6 meV, similarly to what has been found in Zn 4 Sb 3 and we suggest that the interactions of these modes with acoustic phonons could explain the relatively low thermal conductivity of ZnSb. Zinc vacancies are the most stable defects and this explains the intrinsic p-type conductivity of ZnSb.

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“…Because our calculations predict pronounced short-range order of Ge and Te substituted on the pnicogen sublattice and the calculated phase diagram of our model system indicates that a range of compositions exhibiting such shortrange order is accessible, we have focused our investigation of heat transport mechanisms on the charge-balanced [25][26][27] ) are predicted using a fit of interatomic force constant tensors to the calculated HF forces. Diagonalization of the dynamical matrix yields the phonon dispersion, from which density of states and atomic displacement tensors are …”

Section: Lattice Dynamics and Phonon Conductivitymentioning

confidence: 99%

Configuring pnicogen rings in skutterudites for low phonon conductivity

et al. 2012

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Dominant heat-carrying modes in skutterudites are associated with vibrations of the pnicogen rings. Apart from filling the structural cages with foreign species, disrupting the pnicogen ring structure by substitutional alloying should be an effective approach to reduce thermal conductivity. In this paper we explore alloying configurations of pnicogen rings (Sb rings in the case of CoSb 3 ) that yield particularly low values of the thermal conductivity. We find that IV-VI double-substitution (replacing two Sb atoms with one atom each from the column IV and column VI elements to achieve an average charge of two Sb atoms) is a very effective approach. Our ab initio calculations, in combination with a cluster expansion, have allowed us to identify stable alloy configurations on the Sb rings. Subsequent molecular and lattice dynamics simulations on low energy configurations establish the range of atomic displacement parameters and values of the thermal conductivity. Theoretical results are in good agreement with our experimental thermal conductivity values. Combining both approaches of compensated double-substitution and filling of structural cages should be an effective way of improving the thermoelectric figure of merit of skutterudites.

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Mechanical properties of filled antimonide skutterudites

Cited by 92 publications

References 48 publications

The 2016 Thermal Spray Roadmap

The 2016 Thermal Spray Roadmap

Physical properties of thermoelectric zinc antimonide using first-principles calculations

Configuring pnicogen rings in skutterudites for low phonon conductivity

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