相关论文: Energy function for grain boundary plane orientati…

Grain boundaries in epitaxial graphene on the SiC(000$\bar{1}$) substrate are studied using scanning tunneling microscopy and spectroscopy. All investigated small-angle grain boundaries show pronounced out-of-plane buckling induced by the…

We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…

The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…

The boundary Green's function (bGF) approach has been established as a powerful theoretical technique for computing the transport properties of tunnel-coupled hybrid nanowire devices. Such nanowires may exhibit topologically nontrivial…

Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…

Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…

GB migration plays a central role in microstructural evolution. Many experiments and simulations have been conducted to clarify the relationships between GB velocity and various parameters to tailor GB networks. However, the complexity of…

In this work, we investigate [110] symmetric tilt FCC grain boundaries (GBs) by a recently developed approach for quasiperiodic interfaces using the Landau-Brazovskii model. On special tilt angles associated with quadratic algebraic…

A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…

Number partitioning is a classical problem from combinatorial optimisation. In physical terms it corresponds to a long range anti-ferromagnetic Ising spin glass. It has been rigorously proven that the low lying energies of number…

This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…

The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <100> and <110> aluminum STGBs. In simulations with a crack at…

We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…

Power systems are undergoing unprecedented transformations with the incorporation of larger amounts of renewable energy sources, distributed generation and demand response. All these changes, while potentially making power grids more…

Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…

Differential energy structure of a micro multi-charged-particle system and the beam internal potential energy is derived with consequent property and ecessary inference. Then by combining the energy differential structure with differential…

We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…

Glasses are amorphous solids whose constituent particles are caged by their neighbors and thus cannot flow. This sluggishness is often ascribed to the free energy landscape containing multiple minima (basins) separated by high barriers.…

Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…

Computing the atomic geometry of lattice defects--point defects, dislocations, crack tips, surfaces, or boundaries--requires an accurate coupling of the local strain field to the long-range elastic field. Periodic boundary conditions used…