Related papers: Composition Effects on Ni/Al Reactive Multilayers:…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…
Molecular dynamics (MD) simulations were employed with empirical potentials to study the effects of multilayer interfaces and interface spacing in Al-Ti nanolayers. Several model interfaces derived from stacking of close-packed layers or…
Nucleation during solidification in multi-component alloys is a complex process that comprises the competition between different crystalline phases as well as chemical composition and ordering. Here, we combine transition interface sampling…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo…
The detailed nature of spatially heterogeneous dynamics of glycerol-silica nanocomposites is unraveled by combining dielectric spectroscopy with atomistic simulation and statistical mechanical theory. Analysis of the spatial mobility…
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…
There are still debates regarding the mechanisms that lead to hot cracking in parts build by additive manufacturing (AM) of non-weldable Ni-based superalloys. This lack of in-depth understanding of the root causes of hot cracking is an…
Nanomechanical resonators with high quality factors (\Qm{}) enable mechanics-based quantum technologies, in particular quantum sensing and quantum transduction. High-\Qm{} nanomechanical resonators in the kHz to MHz frequency range can be…
Hybrid Monte Carlo (MC)/molecular dynamics (MD) simulations are conducted to study the microstructures of nanocrystalline (nc) Cu/Ag alloys with various Ag concentrations. When the Ag concentration is below 50 Ag atoms/nm!, an increase in…
Traditionally, increasing compositional complexity and chemical diversity of high entropy alloy ceramics whilst maintaining a stable single-phase solid solution has been a primary design strategy for the development of new ceramics.…
The microstructural characteristics of a single crystalline nickel based superalloy (AM1) tested under high temperature fatigue at 950$^\circ$C are reported. For repeated fatigue (R$_\varepsilon$=0) through a range of cycle numbers N with…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
Reactive aluminum (Al) alloy powders are promising for advanced manufacturing, joining, and energetic applications, yet scalable routes that couple controlled reactivity with safe handling remain limited. While nanoscale Al powders ignite…
Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore…
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these materials under varying temperature and pressure conditions are rare…
Aluminum and their alloys, after careful treatments, can develop excellent mechanical, tribological, electrical and chemical (high corrosion resistance) properties. However, 7000 series, with Cu in the alloy, have a poor corrosion…
The future of space exploration and human settlement beyond Earth hinges on a deeper understanding of in space manufacturing processes. The unique physical conditions and scarcity of experimental data demand robust computational models to…
Combined gold and silicon nano-system has spurred tremendous interest in the scientific community due to its application in different metal-semiconductor electronic devices and solar driven water splitting cells. Silicon, fabricated on gold…