相关论文: Energy landscape in NiCoCr-based middle-entropy al…
In materials science, a wide range of properties of materials are governed by various types of energies, including thermal, physicochemical, structural, and mechanical energies. In 2005, Dr. Frans Spaepen used crystalline…
The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations.…
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…
Complex, concentrated, multi-component alloys have been shown to display outstanding thermo-mechanical properties, that have been typically attributed to sluggish diffusion, entropic, and lattice distortion effects. Here, we investigate two…
High-entropy alloys are an intriguing new class of metallic materials that derive their properties from being multi-element systems that can crystallize as a single phase, despite containing high concentrations of five or more elements with…
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in…
Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of integrated chemistry, process, structure, and property data…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
The development of oxidation-resistant high-entropy alloy (HEA) bond coats is restricted by the limited understanding of how multi-principal element interactions govern scale formation across temperatures. This study uncovers new oxidation…
Using special quasirandom structures (SQS's), we perform first-principles calculations studying the metastable bcc NiCu and FeCu alloys which occur in Fe-Cu-Ni alloy steels as precipitated second phase. The mixing enthalpies, density of…
The secondary phase, such as Ni$_3$Al-based $L1_2$ $\gamma^\prime$, is crucially important for precipitation strengthening of superalloys. Composition-structure-property relations provide useful insights for guided alloy design. Here we use…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
L12 precipitates are known to significantly enhance the strength and ductility of single-phase face-centered cubic (FCC) medium- or high-entropy alloys (M/HEAs). However, further improvements in mechanical properties remain untapped, as…
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference…
Damage-tolerance can be an elusive characteristic of structural materials requiring both high strength and ductility, properties that are often mutually exclusive. High-entropy alloys are of interest in this regard. Specifically, the…
High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system were studied using ab initio calculations and experiments to clarify the role of entropy and individual elements in phase stability, microstructure, and…
Corrosion has a wide impact on society, causing catastrophic damage to structurally engineered components. An emerging class of corrosion-resistant materials are high-entropy alloys. However, high-entropy alloys live in high-dimensional…