Related papers: The statistical physics of multi-component alloys …
The thermodynamic properties of {\alpha}-Al and other phases (GP zones, {\theta}'', {\theta}' and {\theta}) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with…
The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing the chain length and the thermodynamic temperature T and…
The consistency condition is tested within the particle-particle random-phase approximation (RPA), renormalized RPA (RRPA) and the self-consistent RPA (SCRPA) making use of the Richardson model of pairing. The two-particle separation energy…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
We explore several random phase approximation (RPA) correlation energy variants within the adiabatic-connection fluctuation-dissipation theorem approach. These variants differ in the way the exchange interactions are treated. One of these…
A binary solution with short-range ordering (SRO) exhibits characteristic solution thermodynamics. The Modified Quasichemical Model in the Pair Approximation (MQMPA) can effectively capture the thermodynamic features of a binary solution…
The random-phase-approximation (RPA) method with separable residual forces (SRPA) is proposed for the description of multipole electric oscillations of valence electrons in deformed alkali metal clusters. Both the deformed mean field and…
This study presents a scalable data-driven algorithm designed to efficiently address the challenging problem of reachability analysis. Analysis of cyber-physical systems (CPS) relies typically on parametric physical models of dynamical…
A series of Pr(TM)$_2$X$_{20}$ (with TM=Ti,V,Rh,Ir and X=Al,Zn) Kondo materials, containing non-Kramers Pr$^{3+}$ $4f^2$ moments on a diamond lattice, have been shown to exhibit intertwined orders such as quadrupolar order and…
We reformulate the theory of polycrystalline plasticity, in externally driven, nonequilibrium situations, by writing equations of motion for the flow of energy and entropy associated with dislocations. Within this general framework, and…
The typical medium dynamical cluster approximation (TMDCA) is reformulated in the language of multiple scattering theory to make possible first principles calculations of the electronic structure of substitutionally disordered alloys…
We present a statistical mechanical theory of multi-component fluids, where we consider the correlation functions of the number densities and the energy density in the grand canonical ensemble. In terms of their space integrals we express…
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositional design space is immense. Exhaustively mapping this space…
This work presents a comprehensive investigation of the HH alloy PdCrAs using first - principles methods, highlighting its potential applications in various fields, including spintronics, thermoelectrics, and optoelectronics. We employed…
Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
We study the Replica Symmetric region of general multi-species Sherrington-Kirkpatrick (MSK) Model and answer some of the questions raised in Ann.~Probab.~43~(2015), no.~6, 3494--3513, where the author proved the Parisi formula under…
High entropy alloys (HEAs) are single phase crystals that consist of random solid solutions of multiple elements in approximately equal proportions. This class of novel materials have exhibited superb mechanical properties, such as high…
This article establishes a new and comprehensive estimation and inference theory for principal component analysis (PCA) under the weak factor model that allow for cross-sectional dependent idiosyncratic components under the nearly minimal…
Thermodynamic stability of composite vortex in a two-component superconductor is investigated by the Ginzburg-Landau theory. The predicted nature of these vortices has recently attracted much attention. Here we consider axially symmetric…