Related papers: Atomistic insights into solid solution strengtheni…
Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute-dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment…
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
Recently developed single-phase concentrated solid-solution alloys (CSAs) contain multiple elemental species in high concentrations with different elements randomly arranged on a crystalline lattice. These chemically disordered materials…
Solid solution effects on the strength of the finest nanocrystalline grain sizes are studied with molecular dynamics simulations of different Cu-based alloys. We find evidence of both solid solution strengthening and softening, with trends…
The consistent and computationally efficient stochastic statistical approach (SSA) is suggested to study kinetics of nucleation and evolution of nano-sized precipitates in alloys. An important parameter of the theory is the size of locally…
In general, with the addition of solutes, the yield strength of alloys is expected to increase and this phenomenon is known as solid solution strengthening. However, reports on the ``anomalous'' softening with alloying additions are not…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
High-entropy alloys (HEA) form solid solutions with large chemical disorder and excellent mechanical properties. We investigate the origin of HEA strengthening in face-centered cubic (FCC) single-phase HEAs through molecular dynamics…
In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…
High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…
This study presents a novel coupled mechano-electro-chemical formulation for predicting stress corrosion cracking (SCC) phenomena in steel structures using the phase field method. SCC is a complex damage process that arises from the…
The primary challenge of density-functional-theory exploration of alloy systems concerns the size of computational model. Small alloy models can hardly exhibit the chemical disorder properly, while large models induce difficulty in sampling…
Stress corrosion cracking (SCC) is a form of failure in metals that is present mostly in systems where humidity contact and mechanical load play a key role. Therefore, prediction of the combined effect is desired. There are models based on…
Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical…
In alloy thermodynamics, stochastically disordered state (SDS), where each lattice point is stochastically occupied by constituents according to given composition, is typically referred to investigating physical properties for homogeneously…
High strength 7xxx Al-alloys are currently commonly used in aerospace and are expected to be increasingly employed in the automotive sector for weight reduction purposes. These alloys can however be sensitive to stress-corrosion cracking…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
We performed extensive molecular dynamics (MD) simulations, supplemented by Mode Coupling Theory (MCT) calculations, for the Square Shoulder (SS) model, a purely repulsive potential where the hard-core is complemented by a finite shoulder.…
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…