Atomic interactions in C15 Laves phases

Crivello, Jean-Claude; Joubert, Jean-Marc; Mohri, Tetsuo

doi:10.1007/s10853-018-3169-4

Cited by 4 publications

(2 citation statements)

References 32 publications

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“…Going beyond the CEF, recently the cluster expansion approach based on quasi-random structures of Laves phases was used to investigate the thermodynamics in the homogeneity ranges of various C15 Laves phases [261].…”

Section: Calphad Modelingmentioning

confidence: 99%

Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties

2020

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Laves phases with their comparably simple crystal structure are very common intermetallic phases and can be formed from element combinations all over the periodic table resulting in a huge number of known examples. Even though this type of phases is known for almost 100 years, and although a lot of information on stability, structure, and properties has accumulated especially during the last about 20 years, systematic evaluation and rationalization of this information in particular as a function of the involved elements is often lacking. It is one of the two main goals of this review to summarize the knowledge for some selected respective topics with a certain focus on non-stoichiometric, i.e., non-ideal Laves phases. The second, central goal of the review is to give a systematic overview about the role of Laves phases in all kinds of materials for functional and structural applications. There is a surprisingly broad range of successful utilization of Laves phases in functional applications comprising Laves phases as hydrogen storage material (Hydraloy), as magneto-mechanical sensors and actuators (Terfenol), or for wear- and corrosion-resistant coatings in corrosive atmospheres and at high temperatures (Tribaloy), to name but a few. Regarding structural applications, there is a renewed interest in using Laves phases for creep-strengthening of high-temperature steels and new respective alloy design concepts were developed and successfully tested. Apart from steels, Laves phases also occur in various other kinds of structural materials sometimes effectively improving properties, but often also acting in a detrimental way.

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Section: Calphad Modelingmentioning

confidence: 99%

Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties

2020

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“…In addition to the endmemer parameters, one can use interaction parameters in the disordered fraction set. Interaction parameters in the sublattices should be used only in phases with order-disorder transitions or CEF models describing phases with interstitials or defects, such as the Laves phase, where the two sublattices have very different coordination numbers, as discussed by Crivello et al [77].…”

Section: The Number Of Sublattices To Usementioning

confidence: 99%

Calphad Modeling of LRO and SRO Using ab initio Data

Enoki

Sundman²,

Sluiter

et al. 2020

Metals

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Results from DFT calculations are in many cases equivalent to experimental data. They describe a set of properties of a phase at a well-defined composition and temperature, T, most often at 0 K. In order to be practically useful in materials design, such data must be fitted to a thermodynamic model for the phase to allow interpolations and extrapolations. The intention of this paper is to give a summary of the state of the art by using the Calphad technique to model thermodynamic properties and calculate phase diagrams, including some models that should be avoided. Calphad models can decribe long range ordering (LRO) using sublattices and there are model parameters that can approximate short range ordering (SRO) within the experimental uncertainty. In addition to the DFT data, there is a need for experimental data, in particular, for the phase diagram, to determine the model parameters. Very small differences in Gibbs energy of the phases, far smaller than the uncertainties in the DFT calculations, determine the set of stable phases at varying composition and T. Thus, adjustment of the DFT results is often needed in order to obtain the correct set of stable phases.

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Site preferences and ordering in Nb(Al1-xMx)2 (M = Ni or Cu) ternary Laves phases

Kim

Nash

et al. 2021

Acta Materialia

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Atomic interactions in C15 Laves phases

Cited by 4 publications

References 32 publications

Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties

Laves phases: a review of their functional and structural applications and an improved fundamental understanding of stability and properties

Calphad Modeling of LRO and SRO Using ab initio Data

Site preferences and ordering in Nb(Al1-xMx)2 (M = Ni or Cu) ternary Laves phases

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