相关论文: Invertible and Non-invertible Alloy Ising Models

Electronic-structure methods based on density-functional theory (DFT) were used to directly quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic…

The inverse problem is studied in multi-body systems with nonlinear dynamics representing, e.g., phase-locked wave systems, standard multimode and random lasers. Using a general model for four-body interacting complex-valued variables we…

While colloids are promising building blocks for the self-assembly of materials with novel microstructures, their numerous tunable parameters inhibit brute force searching for appropriate parameter combinations that yield self-assembly of a…

Metallic alloys are routinely subjected to nonequilibrium processes during manufacturing, such as rapid solidification and thermomechanical processing. It has been suggested in the high-entropy alloy literature that chemical short-range…

Inverse methods of statistical mechanics are becoming productive tools in the design of materials with specific microstructures or properties. While initial studies have focused on solid-state design targets (e.g, assembly of colloidal…

Since the early 1970s, inversion techniques have become the most useful tool for inferring the magnetic, dynamic, and thermodynamic properties of the solar atmosphere. The intrinsic model dependence makes it necessary to formulate specific…

Interacting-Particle Reaction Dynamics (iPRD) simulates the spatiotemporal evolution of particles that experience interaction forces and can react with one another. The combination of interaction forces and reactions enable a wide range of…

Short-range ordering (SRO) in Fe-Cr has been the subject of a number of recent experimental and theoretical investigations, as ordering effects are significant for the phase stability of this technologically important alloy. Recently,…

Short-range ordering (SRO) in multi-principal element alloys influences material properties such as strength and corrosion. While some degree of SRO is expected at equilibrium, predicting the kinetics of its formation is challenging. We…

Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…

Nonanalytic chemical short-range order (SRO) has long been observed in diffuse scattering experiments for metallic alloys. However, considerable debate surrounds the validity of these observations due to the unresolved nature of the…

Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…

An efficient Monte Carlo algorithm for the simulation of spin models with long-range interactions is discussed. Its central feature is that the number of operations required to flip a spin is independent of the number of interactions…

We consider a simple model of an internally driven self-rotating object; a rotor, confined to two dimensions by a thin film of low Reynolds number fluid. We undertake a detailed study of the hydrodynamic interactions between a pair of…

Knowledge of exact analytical functional forms for the pair correlation function $g_2(r)$ and its corresponding structure factor $S(k)$ of disordered many-particle systems is limited. For fundamental and practical reasons, it is highly…

Short-range order (SRO) in disordered alloys is typically interpreted as competition between chemical effect of negative (or positive) energy gain by mixing constituent elements and geometric effects comes from difference in effective…

In an attempt to test the possibility of solving the inverse problem for liquid metals i.e. obtaining the effective pair potential from the experimental structure factor, we solve the modified Hypernetted-Chain Integral equation for liquid…

The short and intermediate range order of an amorphous GeSe$_4$ alloy produced by Mechanical Alloying were studied by Reverse Monte Carlo simulations of its x-ray total structure factor and Raman scattering. The simulations were used to…

Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide…

We develop Monte Carlo simulations for uniformly charged polymers and machine learning algorithm to interpret the intra-polymer structure factor of the charged polymer system, which can be obtained from small-angle scattering experiments.…