Related papers: Examining composition-dependent radiation response…
Predicting volume swelling of structural materials in nuclear reactors under high-dose neutron irradiations based on existing low-dose experiments or irradiation data with high-dose-rate energetic particles has been a long-standing…
Quantifying the population of nanoscale defects that are formed in metals and alloys exposed to extreme radiation environments remains a pressing challenge in materials science. These defects both fundamentally alter material properties and…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
Crystallization of alkane mixtures has been studied extensively for decades. However, majority of the available data consider the behaviour of alkanes with chain length of 21 C-atoms or more. Furthermore, important information about the…
A predictive model for nanoparticle nucleation has not yet been successfully achieved. Classical nucleation theory fails because the atomistic nature of the seed has to be considered since geometrical structure as well as stoichiometry do…
Alloying is a powerful tool for tuning materials that facilitates the targeted design of desirable properties for a variety of applications. In this work, we provide a comprehensive investigation of the synthetic accessibility and…
Boron aluminum nitride (B$_x$Al$_{1-x}$N) is a promising material for next-generation electronic and optoelectronic devices due to its ultra-wide bandgap, high thermal stability, and compatibility with other III-nitride semiconductors.…
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…
The electronic structure, chemical bonding and interface component in ZrN-AlN nanocomposites formed by phase separation during thin film deposition of metastable Zr1-xAlxN (x=0.0, 0.12, 0.26, 0.40) is investigated by resonant inelastic…
ANN (Artificial Neural Networks) modeling methodology was adopted for predicting mechanical properties of aluminum cast composite materials. For this purpose aluminum alloy were developed using conventional foundry method. The composite…
Two occupied native defect bands are detected in pure HfO2, with one located in the middle of the band gap and the other slightly above the valence band maximum. The investigation on the electronic structures of hafnium aluminate thin films…
Aluminum gallium arsenide (AlGaAs) and related III-V semiconductors have excellent optoelectronic properties. They also possess strong material nonlinearity as well as high refractive indices. In view of these properties, AlGaAs is a…
A thorough investigation of local structure, influencing macroscopic properties of the solid is of potential interest. We investigated the local structure of GaN nanowires (NWs) with different native defect concentration synthesized by the…
Ab initio-calculated ideal strength and toughness describe the upper limits for mechanical properties attainable in real systems and can, therefore, be used in selection criteria for materials design. We employ density-functional ab initio…
Understanding and predicting a material's performance in response to high-energy radiation damage, as well as designing future materials to be used in intense radiation environments, requires the knowledge of the structure, morphology and…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band gap within the visible energy spectrum. Using…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…
Multicomponent alloys undergoing irradiation damage develop radiation-induced composition redistribution at point defect sinks such as grain boundaries (GBs) and dislocations. Such redistribution results in undesired changes to their…