相关论文: Decoding the hidden dynamics of super-Arrhenius hy…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
The inherent compositional heterogeneity of multi-principal element alloys (MPEAs) gives rise to complex, spatially varying mechanical fields that cannot be uniquely determined from coarse-grained composition descriptors. This…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
Refractory high-entropy alloys (RHEAs) are compositionally complex materials which have been demonstrated to have the potential for exceptional strength at high operating temperatures. However, their composition space is vast, and other…
Helium diffusion in metals is the basic requirement of nucleation and growth of bubble, which gives rise to adverse degradation effects on mechanical properties of structural materials in reactors under irradiation. Lattice based Kinetic…
High-entropy alloys (HEAs) are attracting attention due to their exceptional properties, such as enhanced mechanical toughness, superconducting robustness, and thermoelectric performance. Numerous HEAs have been developed for diverse…
High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient…
High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the…
Magnesium alloys have become increasingly important for various potential industrial applications, especially in energy storage, due to their outstanding properties. However, a clear under-standing of the dissolution mechanism of magnesium…
Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…
High entropy alloys (HEA) show promise as a new type of high-performance structural material. Their vast degrees of freedom provide for extensive opportunities to design alloys with tailored properties. However, the compositional…
Refractory high-entropy alloys can function at temperatures exceeding those of nickel-based superalloys. Aluminum, as an alloying element, contributes multiple advantageous characteristics to various high-temperature alloys. The Aluminum…
In traditional body-centered cubic (bcc) metals, the core properties of screw dislocations play a critical role in plastic deformation at low temperatures. Recently, much attention has been focused on refractory high-entropy alloys (RHEAs),…
The development of machine learning sheds new light on the traditionally complicated problem of thermodynamics in multicomponent alloys. Successful application of such a method, however, strongly depends on the quality of the data and…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
High entropy alloys (HEAs) are considered as a novel class of materials with a large number of components available in nearly equatomic proportions. One of the characteristic properties of HEAs was believed to be so-called "sluggish"…
We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…
Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that…
In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…
The tunability of the mechanical properties of refractory multi-principal-element alloys (RMPEAs) make them attractive for numerous high-temperature applications. It is well-established that the phase stability of RMPEAs control their…