Related papers: Chemical ordering beyond the superstructure in lon…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
The chemical ordering transition in a binary alloy is examined using classical density functional theory for a binary mixture. The ordered lattice is assumed to be obtained from the disordered lattice by a volume change only, as in L1_2…
We show how entanglement entropies allow for the estimation of quasi-long-range order in one dimensional systems whose low-energy physics is well captured by the Tomonaga-Luttinger liquid universality class. First, we check our procedure in…
High entropy alloys (HEAs) are a class of novel materials that exhibit superb engineering properties. It has been demonstrated by extensive experiments and first principles/atomistic simulations that short-range order in the atomic level…
A model independent parametrization of an extension of the Standard Model including vector-like quarks, new heavy gauge bosons and an extra scalar, is introduced. Theoretical constraints on the model couplings and hypothetical particle…
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theory -- namely a concentration wave analysis -- and atomistic…
The single-site Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) ignores short range ordering present in disordered metallic systems. In this paper, we establish a new technique to fix this shortcoming by embedding an…
We propose a multiscale approach for an elliptic multiscale setting with general unstructured diffusion coefficients that is able to achieve high-order convergence rates with respect to the mesh parameter and the polynomial degree. The…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
We apply a recently developed unsupervised machine learning scheme for local atomic environments to characterize large-scale, disordered aggregates formed by sequence-defined macromolecules. This method provides new insight into the…
We examine a two-dimensional nonequilibrium lattice model where particles adsorb at empty sites and desorb when the number of neighbouring particles is greater than a given threshold. In a certain range of parameters the model exhibits…
We consider doping of non-magnetic impurities in the spin-1/2, 1/5-depleted square lattice. This structure, whose undoped phase diagram offers both magnetically ordered and spin-liquid ground states, is realized physically in CaV_4O_9.…
It is shown that in all types of metallic magnets the coupling of the order parameter to the conduction electrons leads to an order-parameter susceptibility that is long-ranged at zero temperature. This is true for all known classes of…
Medium- and high-entropy alloys (M/HEAs) mix multiple principal elements with near-equiatomic composition and represent a paradigm-shift strategy for designing new materials for metallurgy, catalysis, and other fields. One of the core…
We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon…
The development of machine learning sheds new light on the traditionally complicated problem of thermodynamics in multicomponent alloys. Successful application of such a method, however, strongly depends on the quality of the data and…
The concept of the order parameter is extremely useful in physics. Here, I discuss extensions of this concept to cases when the order parameter is no longer a constant but fluctuates or oscillates in space and time. This allows one to…
The complex atomic scale structure of high entropy alloys presents new opportunities to expand the deformation theories of mechanical metallurgy. In this regard, solute-defect interactions have emerged as critical piece in elucidating the…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
Intermolecular interactions are crucial in determining the morphology of solution-processed semiconducting polymer thin films. However, these random interactions often lead to disordered or short-range ordered structures. Achieving…