相关论文: Uncommon clustering in dilute Ti-Fe alloys
Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications, thanks to their enhanced catalytic, optical, and magnetic properties, which are often better than their monometallic…
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).…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
We report the successful synthesis of a new 4$d$ based polycrystalline inverse Heusler alloy Fe$_2$RuGe by an arc melting process and have studied in detail its structural, magnetic and transport properties complemented with first principle…
This work presents a simple model for describing the interstitials behavior in solid solutions enlarging the current random interstitial atoms paradigm. A general and parameter-free analytical expression to compute the configurational…
Nanoscale inhomogeneities are typical for numerous metallic alloys and crucially important for their practical applications. At the same time, stabilization mechanisms of such a state are poorly understood. We present a general overview of…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
We show that binary mixtures of Bose-condensates of alkali atoms have a great variety of ground state and vortex structures which can be accessed experimentally by varying the particle numbers of different alkalis. We have constructed a…
We investigate a model of globally coupled conservative oscillators. Two different algebraic potentials are considered that display in the canonical ensemble either a second ($\phi^{4}$) or both a second and a first order phase transition…
Understanding the mechanisms which relate properties of liquid and solid phases is crucial for fabricating new advanced solid materials, such as glasses, quasicrystals and high-entropy alloys. Here we address this issue for…
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…
Here we report a TiHfNbTa bulk medium-entropy alloy (MEA) superconductor crystallized in the body-centered cubic structure, which is synthesized by an arc melting method. Superconducting properties of the TiHfNbTa are studied by employing…
Ti has a high affinity for hydrogen and is a typical hydride formers. Ti-hydride are brittle phases which probably cause premature failure of Ti-alloys. Here, we used atom probe tomography and electron microscopy to investigate the hydrogen…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
We present computer simulations of concentrated solutions of unknotted nonconcatenated semiflexible ring polymers. Unlike in their flexible counterparts, shrinking involves a strong energetic penalty, favoring interpenetration and…
We model the evolution of tokens within a deep stack of Transformer layers as a continuous-time flow on the unit sphere, governed by a mean-field interacting particle system, building on the framework introduced in (Geshkovski et al.,…
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…
From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
Observed well-developed $\alpha$ cluster states in $^{16}$O, located above the four $\alpha$ threshold, are investigated from the viewpoint of Bose-Einstein condensation of $\alpha$ clusters by using a field-theoretical superfluid cluster…