Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites

Friák, Martin; Lago, Dušan; Koutná, Nikola; Holec, David; Rebok, Tomáš; Šob, Mojmı́r

doi:10.1016/j.cpc.2019.106863

Cited by 11 publications

(6 citation statements)

References 40 publications

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“…The APB density simulated in this study was equal to two per 64-atom supercell containing sixteen {001} planes. It is worth noting that the impact of APBs on the elastic properties would be very difficult to capture by a typical linear elasticity method, such as that of Grimsditch and Nizzoli [62,66], because they treated both shifted grains as the same elastic continuum (it was very difficult to include the APB shift).…”

Section: Resultsmentioning

confidence: 99%

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A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al

2019

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We present a quantum-mechanical study of thermodynamic, structural, elastic, and magnetic properties of selected antiphase boundaries (APBs) in Fe3Al with the D03 crystal structure with and without Cr atoms. The computed APBs are sharp (not thermal), and they have {001} crystallographic orientation. They are characterized by a mutual shift of grains by 1/2〈100〉a where a is the lattice parameter of a cube-shaped 16-atom elementary cell of Fe3Al, i.e., they affect the next nearest neighbors (APB-NNN type, also called APB-D03). Regarding clean APBs in Fe3Al, the studied ones have only a very minor impact on the structural and magnetic properties, including local magnetic moments, and the APB energy is rather low, about 80 ± 25 mJ/m2. Interestingly, they have a rather strong impact on the anisotropic (tensorial) elastic properties with the APB-induced change from a cubic symmetry to a tetragonal one, which is sensitively reflected by the directional dependence of linear compressibility. The Cr atoms have a strong impact on magnetic properties and a complex influence on the energetics of APBs. In particular, the Cr atoms in Fe3Al exhibit clustering tendencies even in the presence of APBs and cause a transition from a ferromagnetic (Cr-free Fe3Al) into a ferrimagnetic state. The Fe atoms with Cr atoms in their first coordination shell have their local atomic magnetic moments reduced. This reduction is synergically enhanced (to the point when Fe atoms are turned non-magnetic) when the influence of clustering of Cr atoms is combined with APBs, which offer specific atomic environments not existing in the APB-free bulk Fe3Al. The impact of Cr atoms on APB energies in Fe3Al is found to be ambiguous, including reduction, having a negligible influence or increasing APB energies depending on the local atomic configuration of Cr atoms, as well as their concentration.

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Section: Resultsmentioning

confidence: 99%

“…Mind different scales in the case of linear compressibilities ( b , d ). The visualization was performed with the help of the MELASA software [62], .…”

Section: Figurementioning

confidence: 99%

A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al

2019

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“…The A2 phase has them (203 GPa, 140 GPa, 123 GPa) different from those for the more ordered B2 phase (244 GPa, 141 GPa, 131 GPa) [98] but both systems are mechanically stable (fulfill the stability conditions [99]). We visualize the elastic properties of both phases in the form of a directional dependence of Young's modulus in Figure 2 using the MELASA software [100] (open access available online: https://melasa.cerit-sc.cz/ (accessed on 6 October 2021)). Further, we have also used the ELATE software [101] (open access at http://progs.…”

Section: Resultsmentioning

confidence: 99%

“…Single-crystal elastic constants were determined using the stress-strain method [87]. It should be mentioned that our computational supercells, that are used as models for partly-disordered B2 and disordered A2 phase of Fe 2 CoAl, do not have their anisotropic elastic properties equal along crystallographic directions that would be equivalent in the case of cubic-symmetry systems, such as along the [100], [010] and [001] directions. The computed differences are small (a few percent), nevertheless, we have used a proper mathematical approach [88] to determine the closest cubic-symmetry elastic tensor and its C 11 , C 12 and C 44 components are reported below.…”

Section: Methodsmentioning

confidence: 99%

Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl

2021

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We have performed an ab initio study of vacancy-induced changes in thermodynamic, structural and magnetic properties of single-phase ferromagnetic Fe2CoAl with a chemically disordered (i) two-sublattice B2 phase or (ii) single-sublattice A2 phase. The two polymorphs of slightly non-stoichiometric Fe2CoAl (Fe27Co14Al13) were modeled by two different 54-atom supercells with atoms distributed according to the special quasi-random structure (SQS) concept. Both the lower-energy B2 phase and a higher-energy A2 phase possess elastic constants that correspond to an auxetic material that is mechanically stable. The properties of vacancies were computed by systematically removing different atoms (one at a time) from the supercells and quite wide ranges of values of vacancy-related characteristics were obtained. The increase in the level of disorder (when changing from the B2 to the A2 phase) results in an increase in the scatter of calculated values. The Fe and Co vacancies have lower vacancy formation energies than the Al ones. The total magnetic moment of the supercell decreases when introducing Fe and Co vacancies but it increases due to Al ones. The latter findings can be partly explained by an increase of the local magnetic moment of Fe atoms when the number of Al atoms in the first neighbor shell of Fe atoms is reduced, such as due to Al vacancies.

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“…The visualization of Young's modulii (Fig. 3) is done with the help of Multi-phase Elastic Aggregates (MELASA) software [10]. From the figure, it can be understood that the Young's modulus of Cu 6 Sn 5 IMC crystal is direction dependent, and its magnitude fluctuates in the range 18.15-131.75 GPa.…”

Section: A Crystal Structurementioning

confidence: 99%

Crystal structure informed mesoscale deformation model for HCP Cu₆Sn₅ intermetallic compound

Kunwar

Hektor³

2022

2022 23rd International Conference on Electronic Packaging Technology (ICEPT)

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In the electronic packaging and energy storage sectors, the study of Cu6Sn5 intermetallic compound (IMC) is getting more attention. At temperatures above 186 • C, this IMC exists in a hexagonal closed packed (HCP) crystalline structure. Crystal plasticity finite element simulations are performed on Cu6Sn5 IMC by taking the information about its lattice parameters and direction dependent elastic properties. Three types of models corresponding to deformations in basal, prismatic and pyramidal modes are developed. With the same type of loading in the elastic regime and boundary conditions, the results of the computations reveal the differences in displacement magnitudes among the three model types.

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Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites

Cited by 11 publications

References 40 publications

A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al

A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al

Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl

Crystal structure informed mesoscale deformation model for HCP Cu₆Sn₅ intermetallic compound

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Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites

Cited by 11 publications

References 40 publications

A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al

A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al

Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl

Crystal structure informed mesoscale deformation model for HCP Cu6Sn5 intermetallic compound

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Crystal structure informed mesoscale deformation model for HCP Cu₆Sn₅ intermetallic compound