相关论文: Explaining the Entropy Forming Ability with the at…
The glass-forming ability (GFA) of alloys, colloidal dispersions, and other particulate materials, as measured by the critical cooling rate $R_c$, can span more than ten orders of magnitude. Even after numerous previous studies, the…
Formation energy of the $\sigma$-phase in the Fe-Cr alloy system, $\Delta E$, was computed versus the occupancy changes on each of the five possible lattice sites. Its dependence on a number of Fe-atoms per unit cell, $N_{Fe}$, was either…
We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations between local structures arises from their overlap and,…
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
We compute the low-temperature configurational entropy of a two-dimensional supercooled liquid. Our method, based on a higher-dimensional version of the Grassberger--Procaccia algorithm, can be implemented in a manner that is entirely…
High-entropy alloys (HEAs) are solid solutions of multiple elements with equal atomic ratios which present an innovative pathway for de novo alloy engineering. While there exist extensive studies to ascertain the important structural…
Glass is a microscopically disordered, solid form of matter that results when a fluid is cooled or compressed in such a fashion that it does not crystallise. Almost all types of materials are capable of glass formation -- polymers, metal…
Individual phases are commonly considered as the building blocks of materials. However, the accurate theoretical prediction of properties of individual phases remains elusive. The top-down approach by decoding genomic building blocks of…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
A broad class of blocked or jammed configurations of particles on the one-dimensional lattice can be characterized in terms of local rules involving only the lengths of clusters of particles (occupied sites) and of holes (empty sites).…
We present a study of two model liquids with different interaction potentials, exhibiting similar structure but significantly different dynamics at low temperatures. By evaluating the configurational entropy, we show that the differences in…
Local lattice distortion (LLD) of refractory high-entropy alloys (RHEAs) plays an essential role in mechanical properties and phase stability. However, the random distribution of multi-principal constituents of RHEAs inhibits the…
We present a theoretical study of classical Wigner crystals in two- and three-dimensional isotropic parabolic traps aiming at understanding and quantifying the configurational uncertainty due to the presence of multiple stable…
The complex atomic scale structure of high entropy alloys presents new opportunities to expand the deformation theories of mechanical metallurgy. In this regard, solute-defect interactions have emerged as critical piece in elucidating the…
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…
High-entropy alloys (HEAs) are complex alloys containing multiple elements in high concentrations. Plasticity in HEAs is carried by dislocations, but the random nature of their composition pins dislocations, effectively hindering their…
Whereas entropy can induce phase behavior that is as rich as seen in energetic systems, microphase separation remains a very rare phenomenon in entropic systems. In this paper, we present a density functional approach to study the…
Entropy production rate (EPR) is often effective to describe how a structure is self-organized in a nonequilibrium thermodynamic system. The "minimum EPR principle" is widely applicable to characterizing self-organized structures, but is…
EXAFS analysis of pure elements, binary and ternary equiatomic refractory alloys within the Nb-Zr-Ti-Hf-Ta system is performed at the Nb and Zr K-edges to analyze the evolution of the chemical local environment and the lattice distortion. A…