相关论文: Simple prediction of immiscible metal alloying bas…
The ordered structure of MgO-ZnO alloy system is a versatile tunable optical material promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO-ZnO are generally unstable at ambient…
U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr…
Microscopic description in the study of immiscibility and segregating properties of liquid metallic binary alloys has gained a renewed scientific and technological interests during the last eight years for the physicists, metallurgists and…
We present a theoretical approach exhaustively predicting the variety of steady-state shapes emerging under irradiation in thermodynamically unstable binary mixtures. We show that stripes or honeycomb structures are controlled not only by…
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…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn$_2$YSn (Y = Mo, Nb, Zr) by first-principles density functional theory using the generalized gradient approximation. It is found that the…
Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical…
Surface alloying can alter surface electronic and magnetic properties, which are key parameters when developing new materials tailored for specific applications. A magnetic surface alloy was formed by depositing Sb on Ni(111) at elevated…
Structural characterization of nanoscale-two-metal-phase systems, which exhibit partial, complete, or no mixing when co-sputtered with a few percent of a minority element, is extremely challenging. Co-sputtering two metals at room…
Bulk metallic glass forms when liquid metal alloys solidify without crystalization. In the search for Iron-based bulk glass-forming alloys of the metal-metalloid type (Fe-B- and Fe-C-based), crystals based on the structural prototype C6Cr23…
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…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
Zinc alloys have emerged as promising candidates for biodegradable materials due to their remarkable biocompatibility and favorable mechanical characteristics. The incorporation of alloying elements plays an essential role in advancing the…
In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Within the family of cubic YbCu$_4$X compounds ($X$ = Ni, Au and Zn), we have investigated the YbCu$_{5-x}$Zn$_x$ ($1\geq x \geq 0.7$) alloys by means of structural, magnetic, thermal and transport measurements. In the $\tau 1-$…
The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable…