MultiSOM: Multi-layer Self Organizing Maps for local structure identification in crystalline structures

Aquistapace, F.; Amigó, Nicolás; Troncoso, Javier F.; Deluigi, Orlando; Bringa, Eduardo M.

doi:10.1016/j.commatsci.2023.112263

Cited by 9 publications

(3 citation statements)

References 47 publications

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“…For the SRO sample, we find large clusters of defective hcp material in the high-stress zone, as seen in the Supporting Material. However, this phase disappears after unloading and we note that other structure detection methods 76 would be required to better quantify the presence of a phase transformation.…”

Section: Resultsmentioning

confidence: 93%

“…Therefore, this might only reflect the difficulty in identifying phases under inhomogeneous strain, particularly for the Common Neighbor Analysis (CNA) method used by DXA, and might not represent an actual phase transition. Such misidentification by CNA can occur also for atoms in cubic phases, within the naturally distorted HEA structures 76 . Amorphization, supported by the lack of structure in the pair correlation function, was found in nanocrystalline HfNbTaZr under tension, for 5 nm grain size 72 .…”

Section: Resultsmentioning

confidence: 99%

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Nanoindentation into a bcc high-entropy HfNbTaTiZr alloy—an atomistic study of the effect of short-range order

Alhafez,

Deluigi,

Tramontina

et al. 2024

Sci Rep

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The plastic response of the Senkov HfNbTaTiZr high-entropy alloy is explored by means of simulated nanoindentation tests. Both a random alloy and an alloy with chemical short-range order are investigated and compared to the well understood case of an elementary Ta crystal. Strong differences in the dislocation plasticity between the alloys and the elementary Ta crystal are found. The high-entropy alloys show only little relaxation of the indentation dislocation network after indenter retraction and only negligible dislocation emission into the sample interior. Short-range order—besides making the alloy both stiffer and harder—further increases the size of the plastic zone and the dislocation density there. These features are explained by the slow dislocation migration in these alloys. Also, the short-range-ordered alloy features no twinning plasticity in contrast to the random alloy, while elemental Ta exhibits twinning under high stress but detwins considerably under stress relief. The results are in good qualitative agreement with our current knowledge of plasticity in high-entropy alloys.

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Section: Resultsmentioning

confidence: 93%

Section: Resultsmentioning

confidence: 99%

Nanoindentation into a bcc high-entropy HfNbTaTiZr alloy—an atomistic study of the effect of short-range order

Alhafez,

Deluigi,

Tramontina

et al. 2024

Sci Rep

Self Cite

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“…In recent years, machine learning (ML) has actively integrated into the fields of chemistry and materials science, opening fundamentally new opportunities for designing new compounds/materials or functionalities. Thus, materials informatics methodologies have been successfully applied for the rational screening of compounds with tailored characteristics [99][100][101][102][103], predicting crystal structures [104], designing experiments [105][106][107], using natural language processing for experimental data acquisition and analysis [108,109], analyzing data from physicochemical characterization methods [110,111], and microstructural informatics [112][113][114].…”

Section: Machine Learning Modeling and Data Analysismentioning

confidence: 99%

Predicting Ionic Conductivity in Thin Films of Garnet Electrolytes Using Machine Learning

Kireeva,

Tsivadze,

Pervov

2023

Batteries

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All-solid-state batteries (ASSBs) are the important attributes of the forthcoming technologies for electrochemical energy storage. A key element of ASSBs is the solid electrolyte materials. Garnets are considered promising candidates for solid electrolytes of ASSBs due to their chemical stability with Li metal anodes, reasonable kinetic characteristics (σLi∼ 10−3–10−4 S · cm−1) and a wide electrochemical window. This study is aimed at the analysis of the experimental data available for garnet thin films, examining the ionic conductivity through the film/substrate lattice mismatch, the elastic properties and the difference in the thermal expansion characteristics of the film and the substrate, the deposition temperature of the film, and the melting point and the dielectric constant of the substrate. Based on the results of this analysis and by introducing the corresponding characteristics involved as the descriptors, the quantitative models for predicting the ionic conductivity values were developed. Some important characteristic features for ion transport in garnet films, which are primarily concerned with the film/substrate misfit, elastic properties, deposition temperature, cation segregation and the space charge effects, are discussed.

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Plasticity in diamond nanoparticles: dislocations and amorphization during loading and dislocation multiplication during unloading

Aquistapace,

Castillo-Castro,

González

et al. 2023

J Mater Sci

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MultiSOM: Multi-layer Self Organizing Maps for local structure identification in crystalline structures

Cited by 9 publications

References 47 publications

Nanoindentation into a bcc high-entropy HfNbTaTiZr alloy—an atomistic study of the effect of short-range order

Nanoindentation into a bcc high-entropy HfNbTaTiZr alloy—an atomistic study of the effect of short-range order

Predicting Ionic Conductivity in Thin Films of Garnet Electrolytes Using Machine Learning

Plasticity in diamond nanoparticles: dislocations and amorphization during loading and dislocation multiplication during unloading

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