First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

Point Defects in Two-Dimensional γ-Phosphorus Carbide

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First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications

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Computational analysis and experimental calibration of cold isostatic compaction of Mg-SiC nanocomposite powders

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Performance and Cost Assessment of Machine Learning Interatomic Potentials

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Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes

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AA-Stacked Borophene-Graphene Bilayer with Covalent Bonding: Ab Initio Investigation of Structural, Electronic and Elastic properties

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Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials

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Nonlinear elastic behavior and anisotropic electronic properties of two-dimensional borophene

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Structure prediction drives materials discovery

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Machine Learning Interatomic Potentials as Emerging Tools for Materials Science

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Effect of oxygen doping on the stability and band structure of borophene nanoribbons

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Recent advances and applications of machine learning in solid-state materials science

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Spurious heat conduction behavior of finite-size graphene nanoribbon under extreme uniaxial strain caused by the AIREBO potential

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Recent progress on graphene-analogous 2D nanomaterials: properties, modeling and applications

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Large-area single-crystal sheets of borophene on Cu(111) surfaces

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Stability and strength of atomically thin borophene from first principles calculations

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Amorphized graphene: A stiff material with low thermal conductivity

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Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

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Mechanical properties of borophene films: a reactive molecular dynamics investigation

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Simulation of the Elastic and Ultimate Tensile Properties of Diamond, Graphene, Carbon Nanotubes, and Amorphous Carbon Using a Revised ReaxFF Parametrization

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Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

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Griffith Criterion for Brittle Fracture in Graphene

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First principles phonon calculations in materials science

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The effect of Stone–Thrower–Wales defects on mechanical properties of graphene sheets – A molecular dynamics study

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Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

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