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Topologically interlocking architectures can generate tough ceramics with attractive thermo-mechanical properties. This concept can make the material design pathway a challenging task, since modeling the whole design space is neither…
The mechanical and thermal performance of high-entropy ceramics are critical to their use in extreme conditions. However, the vast composition space of high-entropy ceramic significantly hinders their development with desired mechanical and…
From nanoscale devices including sensors, electronics, or biocompatible coatings to macroscale structural, automotive or aerospace components, fundamental understanding of plasticity and fracture can guide the realization of materials that…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Thermally-driven semi-crystalline polymer networks are capable to achieve both the one-way shape-memory effect and two-way shape-memory effect under stress and stress-free conditions, therefore representing an appealing class of polymers…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…
The instant crystallization of semi-crystalline polymers have become possible following the recent advances in Fast Scanning Calorimetry (FSC) and enables to make a bridge between the time scale available experimentally with those…
The ability of a feed-forward neural network to learn and classify different states of polymer configurations is systematically explored. Performing numerical experiments, we find that a simple network model can, after adequate training,…
I present a strategy for unsupervised manifold learning on local atomic environments in molecular simulations based on simple rotation- and permutation-invariant three-body features. These features are highly descriptive, generalize to…
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Machine-learning interatomic potential models based on graph neural network architectures have the potential to make atomistic materials modeling widely accessible due to their computational efficiency, scalability, and broad applicability.…
We apply a deep convolutional neural network segmentation model to enable novel automated microstructure segmentation applications for complex microstructures typically evaluated manually and subjectively. We explore two microstructure…
Materials characterization and property measurements are a cornerstone of material science, providing feedback from synthesis to applications. Traditionally, a single sample is used to derive information on a single point in composition…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
Silicon carbide (SiC) polymorphs are widely employed as nuclear materials, mechanical components, and wide-bandgap semiconductors. The rapid advancement of SiC-based applications has been complemented by computational modeling studies,…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
Amorphous carbon (a-C) formed under energetic atom deposition and by cooling of a melt by MD simulations in a wide $P,T$-range is investigated. Simulations of a-C formation with atomic beam deposition reveal a sharp GLC-to-DLC transition…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…