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Accurately predicting when and how materials fail is critical to designing safe, reliable structures, mechanical systems, and engineered components that operate under stress. Yet, fracture behavior remains difficult to model across the…
Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…
Constitutive models play a crucial role in materials science as they describe the behavior of the materials in mathematical forms. Over the last few decades, the rapid development of manufacturing technologies have led to the discovery of…
Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable…
While the mechanical behavior of noble nanoporous metals has been the subject of numerous studies, less is known about their recently developed refractory-based counterparts. Here we report on the mechanical properties, deformation…
In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…
Quasi-two-dimensional systems may exibit curvature, which adds three-dimensional influence to their internal properties. As shown by da Costa \cite{dacosta}, charged particles moving on a curved surface experience a curvature-dependent…
We investigate the thermal conductivity of four types of deformed carbon nanotubes by using the nonequilibrium molecular dynamics method. It is reported that various deformations have different influence on the thermal properties of carbon…
Accurately modeling the mechanical behavior of materials is crucial for numerous engineering applications. The quality of these models depends directly on the accuracy of the constitutive law that defines the stress-strain relation.…
We present a novel interpretable machine learning model to accurately predict complex rippling deformations of Multi-Walled Carbon Nanotubes(MWCNTs) made of millions of atoms. Atomistic-physics-based models are accurate but computationally…
Deformations of single-wall carbon nanotubes are investigated within the tight-binding model with deformation-dependent hopping energies. We show that the nanotubes tend to twist and shrink spontaneously at zero temperature. The explicit…
Understanding lattice deformations is crucial in determining the properties of nanomaterials, which can become more prominent in future applications ranging from energy harvesting to electronic devices. However, it remains challenging to…
Molecular dynamics simulations based on the adaptive intermolecular reactive empirical bond order (AIREBO) were performed to probe hydrostatic pressure induced collapse of single-walled and double-walled carbon nanotubes. It was unveiled…
Characterization of the deformation of materials across different length scales has continuously attracted enormous attention from the mechanics and materials communities. In this study, the possibility of utilizing a computer vision…
Solid-state nanofoaming experiments are conducted on two PMMA grades of markedly different molecular weight using CO$_2$ as the blowing agent. The sensitivity of porosity to foaming time and foaming temperature is measured. Also, the…
We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite…
Predicting the process of porosity-based ductile damage in polycrystalline metallic materials is an essential practical topic. Ductile damage and its precursors are represented by extreme values in stress and material state quantities, the…
Nanoscale materials display enhanced strength and toughness but also larger fluctuations and more pronounced size effects with respect to their macroscopic counterparts. Here we study the system size-dependence of the failure strength…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
Tensile tests at room temperature are performed using molecular dynamics on all configurations of single-walled carbon nanotubes up to 4 nm in diameter. Distributions of the Young's modulus, Poisson's ratio, ultimate tensile strength and…