相关论文: Coexistence of two types of short-range order in S…

High-entropy alloys (HEAs), and even medium-entropy alloys (MEAs), are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space.…

From electronic-structure-based thermodynamic linear-response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed -- applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys.…

Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of alloys. However, there has been no systematic exploration to quantify these SRO…

Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…

Because of the enormous number of possible compositions, comparable to the number of stars in the universe, high-entropy alloys (HEAs) constitute a virtually inexhaustible materials space with highly versatile properties. Among these…

Equiatomic NiCoCr solid solutions have been recently shown to display exceptional mechanical properties, that have been suggested to be linked to nanostructural short-range order (SRO) features that may arise from thermal treatments, such…

To investigate the formation of Mg-based long-period stacking ordered (LPSO) structure, we systematically study the preference of the short-range order (SRO) in metastable disordered phases of Mg-RE-Zn (RE = Y, La, Er, Ho, Dy, Tb) and…

Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using advanced atomistic simulations, based on machine-learned…

Order versus disorder in the structure of materials plays a key role in the theoretical prediction of their properties. However, this structural description appears to be ineffective for new families of materials such as high entropy alloys…

The presence of short-range chemical order can be a key factor in determining the mechanical behavior of metals, but directly and unambiguously determining its distribution in complex concentrated alloy systems can be challenging. Here, we…

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…

We present total energy and force calculations on the (GaN)$_{1-x}$(ZnO)$_{x}$ alloy. Site-occupancy configurations are generated by Monte Carlo (MC) simulations, based on a cluster expansion (CE) model proposed in a previous study.…

This chapter presents a literature review of the serrated flow phenomenon in high-entropy alloys (HEAs). The serrated flow is important as it can result in permanent macroscopic and microstructural changes in HEAs. The literature reveals…

High Entropy Alloys (HEAs) are designed by mixing multiple metallic species in nearly the same amount to obtain crystalline or amorphous materials with exceptional mechanical properties. Here we use molecular dynamics simulations to…

High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…

We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…

Nitrogen (N) is a key alloying element that enhances the performance of Fe-Ni-Cr austenitic stainless steels, improving austenite stability, corrosion resistance, and yield strength. However, the role of N in modifying chemical ordering,…

The equilibrium short-range order (SRO) in Cu-Pd alloys is studied theoretically. The evolution of the Fermi surface-related splitting of the (110) diffuse intensity peak with changing temperature is examined. The results are compared with…

High-entropy alloys (HEAs) refer to alloys composed of five or more elements in equal or near-equal amounts or in an atomic concentration range of 5 to 35 atomic percent (at%). Different elemental ratios will affect the microstructures of…

Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…