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The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…

The response of materials to dynamical, or shock, loading is important to planetary science, aerospace engineering, and energetic materials. Thermal-activated processes, including chemical reactions and phase transitions, are significantly…

Background: At energies near the Coulomb barrier, capture reactions in heavy-ion collisions result either in fusion or in quasifission. The former produces a compound nucleus in statistical equilibrium, while the second leads to a…

Superfluidity is a generic feature of various quantum systems at low temperatures and it is in particular important for the description of dynamics of low energy nuclear reactions. The time-dependent density functional theory (TDDFT) is, to…

Thermal transient responses of superconducting magnets can be simulated using the finite element (FE) method. Some accelerator magnets use cables whose electric insulation is significantly thinner than the bare electric conductor. The FE…

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…

Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…

This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…

A theoretical-computational framework is proposed for predicting the failure behavior of two anisotropic brittle materials, namely, single crystal magnesium and boron carbide. Constitutive equations are derived, in both small and large…

Flash Joule heating (FJH) is a far-from-equilibrium (FFE) processing method for converting low-value carbon-based materials to flash graphene (FG). Despite its promise in scalability and performance, attempts to explore the reaction…

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…

Interfacial superconductivity has manifested itself in various types of heterostructures: band insulator-band insulator, band insulator-Mott insulator, and Mott insulator-metal. We report the observation of high-temperature…

For most finite element simulations, boundary-conforming meshes have significant advantages in terms of accuracy or efficiency. This is particularly true for complex domains. However, with increased complexity of the domain, generating a…

Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…

Twisted oxide membranes represent a promising platform for exploring moire physics and emergent quantum phenomena. However, the presence of amorphous interfacial dead layers in conventional oxide heterostructures impedes coherent coupling…

Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…

Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer a rigorous framework for capturing the thermodynamics of…

The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…

Thermal energy storage (TES) is increasingly recognized as an essential component of efficient Combined Heat and Power (CHP), Concentrated Solar Power (CSP), Heating Ventilation and Air Conditioning (HVAC), and refrigeration as it reduces…

This paper presents a theoretical study on the production of the heavy-flavour decay lepton (HFL) in high-energy nuclear collisions at the LHC. The pp-baseline is calculated by the FONLL program, which matches the next-to-leading order pQCD…