Related papers: A ductility metric for refractory-based multi-prin…
The interplay of superconductivity and disorder generates a wealth of complex phenomena. In particular, the peculiar structure of diffusive electronic wavefunctions is predicted to increase the superconducting critical temperature in some…
It was recently found that the Lee-Huang-Yang (LHY) correction to the mean-field Hamiltonian suppresses the collapse and creates stable localized modes (two-component "quantum droplets", QDs) in two and three dimensions. We construct…
We present a new descriptor, i.e., local lattice distortion, to predict structural phase transformation in inorganic compounds containing lanthanides and transition metals. The descriptor utilizes local lattice and angular distortions…
Natural cellular materials, such as honeycombs, woods, foams, trabecular bones, plant parenchyma, and sponges, may benefit from the disorderliness within their internal microstructures to achieve damage tolerant behaviours. Inspired by…
The solution and diffusion of interstitial non-metallic solutes (INSs) like H, He, O, C, N, P, and S is common in refractory high-entropy alloys (RHEAs) and essentially controls the RHEAs properties. However, the disorder local chemical…
Rapid prototyping is an emerging technology for the fast make of engineering components. A common technique is to laser cut a two-dimensional (2D) part from polymethyl methacrylate (PMMA) sheet. However, both manufacturing defects and…
We present here a formulation for the calculation of the configuration averaged lattice thermal conductivity in random alloys. Our formulation is based on the augmented-space theorem, introduced by one of us, combined with a generalized…
We study the low energy states of the Kondo alloy model (KAM) as function of the magnetic impurity concentration per site, x, and the conduction electron average site occupation, nc. In previous works, two different Fermi liquid regimes had…
The atomic-level tunability that results from alloying multiple transition metals with d electrons in concentrated solid solution alloys (CSAs), including high-entropy alloys (HEAs), has produced remarkable properties for advanced energy…
Tungsten (W) exhibits desirable properties for extreme applications, such as the divertor in magnetic fusion reactors, but its practicality remains limited due to poor formability and insufficient irradiation resistance. In this work, we…
We investigate the fracture behavior of pre-cracked triangular beam-lattices whose elements have failure stresses drawn from a Weibull distribution. Through a statistical analysis and numerical simulations, we identify and verify the…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
Using off-lattice noise reduction it is possible to estimate the asymptotic properties of diffusion-limited aggregation clusters grown in three dimensions with greater accuracy than would otherwise be possible. The fractal dimension of…
We present a class of time-reversal-symmetric fractional topological liquid states in two dimensions that support fractionalized excitations. These are incompressible liquids made of electrons, for which the charge Hall conductance vanishes…
A method is presented for characterizing the emittance dilution and dynamic aperture for an arbitrary closed lattice that includes guide field magnet errors, multipole errors and misalignments. This method, developed and tested at the…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
We analyse numerically a pinch-type instability in a semi-infinite planar layer of inviscid conducting liquid bounded by solid walls and carrying a uniform electric current. Our model is as simple as possible but still captures the salient…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…