相关论文: First-principles data for solid-solution strengthe…

On the basis of the classical dislocation theory, the Solid Solution Hardening (SSH) is commonly ascribed to the pinning of the edge dislocations. At the atomic level, the theoretical study of the dislocation cores contrasts with such a…

A new semi-analytic model of the metal rolling process is introduced, which, for the first time, is able to predict the through-thickness stress and strain oscillations present in long thin roll-gaps. The model is based on multiple-scales…

Traditionally, increasing compositional complexity and chemical diversity of high entropy alloy ceramics whilst maintaining a stable single-phase solid solution has been a primary design strategy for the development of new ceramics.…

In this contribution, we present a new Materials Knowledge System framework for microstructure-sensitive predictions of effective stress--strain responses in composite materials. The model is developed for composites with a wide range of…

Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional…

Strengthening in age-hardenable alloys is mainly achieved through nano-scale precipitates whose formation paths from the atomic-scale, solute-enriched entities are rarely analyzed and understood in a directly-verifiable way. Here, we…

The complicated mesoscopic configurations of composite plate and shell structures requires a huge amount of computational overhead for directly simulating their mechanical problems. In this paper, a unified high-order multi-scale method,…

In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…

Magnesium and its alloys are intriguing as possible biodegradable biomaterials due to their unique combination of biodegradability and high specific mechanical properties. However, uncontrolled biodegradation of magnesium during…

Bicontinuous nanoporous materials possess remarkable mechanical properties, such as higher specific strength and lower specific modulus compared to fully dense materials combined with low densities and high specific surface areas.…

Shells, i.e., objects made of a thin layer of material following a surface, are among the most common structures in use. They are highly efficient, in terms of material required to maintain strength, but also prone to deformation and…

The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…

Although magnesium alloys deform extensively through shear strains and crystallographic re-orientations associated with the growth of twins, little is known about the strengthening mechanisms associated with this deformation mode. A crystal…

The aim of this paper is to develop a stability theory and a numerical model for the three density-stratified electrically conductive liquid layers. Using regular perturbation methods to reduce the full 3d problem to the shallow layer…

We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…

First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement…

The close-range interaction of dislocations and solute clusters in the Al-Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy of dislocations to the thermodynamically stable solute atmospheres that…

Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…

Most recently, some substitutional solute atoms in {\alpha}-Ti have been predicted to occupy unexpectedly the low-symmetry (LS) positions away from the high-symmetry (HS) lattice site, which was speculated to result in enhanced solid…

Spatial heterogeneity in the elastic properties of soft random solids is investigated via a two-pronged approach. First, a nonlocal phenomenological model for the elastic free energy is examined. This features a quenched random kernel,…