Efficient prediction of temperature-dependent elastic and mechanical properties of 2D materials

Kastuar, Srihari Madhav; Ekuma, Chinedu; Liu, Z -L

doi:10.1038/s41598-022-07819-8

Cited by 22 publications

(16 citation statements)

References 35 publications

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“…When meta-atoms are made of a single homogeneous medium, the chiral meta-atoms are normally 3D, namely, non-planar [1]. Notice however that planar chiral materials are allowed in stereochemistry where a variety of atoms participate in forming varied materials such as in heterostructures and superlattices [1], [71]. Only through effective-medium theory, a meta-surface consisting of 3D meta-atoms appears to be 2D for sufficiently longwavelength EM fields.…”

Section: Discussionmentioning

confidence: 99%

“…Considering the electron dynamics along DNA-like helical structures [21], temperature-dependent electron dynamics is envisaged if electron-phonon interactions come additionally into play [10]. Notwithstanding, such required electron-phonon interactions should be of appropriate form for nonzero chirality parameter to be established [35], which can be seen also from the molecular-dynamics simulation results [3], [71].…”

Section: Mechanical Properties Of Chiral Objectsmentioning

confidence: 99%

“…More importantly, the Poisson ratio is known to depend on temperature [90]. For instance, crystalline metals exhibit ( ) T ν [58], [71]. For metals with higher electrical conductivities, the Poisson ratios are also higher in general, thus indicating an increased malleability.…”

Section: Temperature Dependence Of Chiralitymentioning

confidence: 99%

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Thermal Effects on Optical Chirality and Associated Symmetry Properties

Lee¹,

Vaidya²,

Dwivedi³

2023

Preprint

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A review is here provided on the thermal effects on the optical chirality. To this goal, chiral objects dispersed in an embedding fluid are examined for their magnetoelectric coupling. Archetypal twisted-Omega particles are examined with respect to electron transport, phonon dynamics, and temperature effects. Continuum-mechanical aspect of thermo-elasticity is reviewed along with transverse deformations. A transition temperature delineating a sign flip in the chirality parameter is identified as well.

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Section: Discussionmentioning

confidence: 99%

Section: Mechanical Properties Of Chiral Objectsmentioning

confidence: 99%

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Thermal Effects on Optical Chirality and Associated Symmetry Properties

Lee¹,

Vaidya²,

Dwivedi³

2023

Preprint

View full text Add to dashboard Cite

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“…One of the major goals of ML models is to accomplish high-throughput measurement of critical characteristics of materials under different conditions . Previously, ML algorithms such as support vector machine (SVM) and feed forward neural network (FFNN) have been used to predict the mechanical properties of 2D materials. ,,− Wang et al used SVM to predict the mechanical properties of MoSe 2 . Xu et al investigated four ML models for predicting the mechanical strength of nanocrystalline graphene oxide .…”

Section: Introductionmentioning

confidence: 99%

“…Mortazavi et al. incorporated machine learning interatomic potentials (MLIP) in multi-scale modeling to efficiently bridge ab initio modeling to the continuum scale. , Kastuar et al proposed an ML-based toolkit (ElasTool toolkit) for studying the temperature-dependent mechanical properties of 2D MoS 2 -WS 2 heterostructures . The primary constraint of these works is that the proposed ML methods are only applicable to a single 2D material system.…”

Section: Introductionmentioning

confidence: 99%

Data-Driven Machine Learning to Predict Mechanical Properties of Monolayer Transition-Metal Dichalcogenides for Applications in Flexible Electronics

Malakar

Thakur

Nahid

et al. 2022

ACS Appl. Nano Mater.

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Understanding of the material properties of layered transition-metal dichalcogenides (TMDs) is critical for their applications in flexible electronics. Data-driven machine learning (ML)-based approaches are being developed in contrast to the traditional experimental or computational methods to predict and understand material properties under varied operating conditions. In this study, we used two ML algorithms, namely, long short-term memory (LSTM) and feed forward neural network (FFNN), combined with molecular dynamics (MD) simulations to predict the mechanical properties of MX 2 (M = Mo, W and X = S, Se) TMDs. The LSTM model is found to be capable of predicting the entire stress−strain response, whereas the FFNN is used to predict material properties such as fracture stress, fracture strain, and Young's modulus. The effects of operating temperature, chiral orientation, and pre-existing crack size on the mechanical properties are thoroughly investigated. We carried out 1440 MD simulations to produce the input dataset for the neural network models. Our results indicate that both LSTM and FFNN are capable of predicting the mechanical response of monolayer TMDs under different conditions with more than 95% accuracy. The FFNN model exhibits lower computational cost than LSTM; however, the capability of the LSTM model to predict the entire stress−strain curve is advantageous for assessing material properties. The study paves the pathway toward extending this approach to predict other important properties, such as optical, electrical, and magnetic properties of TMDs.

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Computational Screening of 2D All‐Inorganic Lead‐Free Halide Perovskites A₃B₂X₉ for Photovoltaic and Photocatalytic Applications

Luo,

Su,

et al. 2023

Advcd Theory and Sims

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Exploration of low‐dimensional Pb‐free halide perovskites with high stability and outstanding properties is still a pursuing target for developing integrated optoelectronic devices. Herein, comprehensive computational screening of a new class of two‐dimensional (2D) all‐inorganic Pb‐free A3B2X9 perovskites is performed based on the first‐principles calculations. The results indicate that the structural and electronic properties of 2D A3B2X9 structures strongly depend on the B‐X bonding interactions, which makes that their thermodynamic stability follows the trend of A3Bi2X9≈A3Sb2X9>A3In2X9>A3Ga2X9 and their interlayer interactions show a reversal trend. Owing to the lack of lone‐pair electron effect, A3In2X9 indicate direct bandgap characteristics and present the relatively smaller bandgaps and higher electron mobilities than A3Sb2X9 and A3Bi2X9. Benefit from optimal bandgaps (0.8–2.1 eV) and large absorption coefficients (104–105 cm−1) in the visible region, A3B2I9 (B = In, Sb, Bi) exhibit high power conversion efficiency up to 18.2%. Moreover, A3B2I9 (B = Sb, Bi) is verified as efficient photocatalysts for overall water splitting. The theoretical solar‐to‐hydrogen efficiency of Rb3Bi2I9 and Cs3Bi2I9 are >16%. This work suggests huge potential of 2D A3B2X9 perovskites for photovoltaic and photocatalytic applications.

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Efficient prediction of temperature-dependent elastic and mechanical properties of 2D materials

Cited by 22 publications

References 35 publications

Thermal Effects on Optical Chirality and Associated Symmetry Properties

Thermal Effects on Optical Chirality and Associated Symmetry Properties

Data-Driven Machine Learning to Predict Mechanical Properties of Monolayer Transition-Metal Dichalcogenides for Applications in Flexible Electronics

Computational Screening of 2D All‐Inorganic Lead‐Free Halide Perovskites A₃B₂X₉ for Photovoltaic and Photocatalytic Applications

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Efficient prediction of temperature-dependent elastic and mechanical properties of 2D materials

Cited by 22 publications

References 35 publications

Thermal Effects on Optical Chirality and Associated Symmetry Properties

Thermal Effects on Optical Chirality and Associated Symmetry Properties

Data-Driven Machine Learning to Predict Mechanical Properties of Monolayer Transition-Metal Dichalcogenides for Applications in Flexible Electronics

Computational Screening of 2D All‐Inorganic Lead‐Free Halide Perovskites A3B2X9 for Photovoltaic and Photocatalytic Applications

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Product

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Computational Screening of 2D All‐Inorganic Lead‐Free Halide Perovskites A₃B₂X₉ for Photovoltaic and Photocatalytic Applications