相关论文: A computational high-throughput search for new ter…

A multidisciplinary approach is presented to analyse the precipitation process in a model Al-Cu alloy. Although this topic has been extensively studied in the past, most of the investigations are focussed either on transmission electron…

By devising a novel framework, we present a comprehensive theoretical study of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr, Ba) metals in the he boron-rich Mg-B system. The study is based on first-principle…

The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant…

Co-based superalloys in the Co-Al-W system exhibit coherent L12 Co3(Al,W) \gamma' precipitates in an fcc Co \gamma matrix, analogous to Ni3Al in Ni-based systems. Unlike Ni3Al however, experimental observations of Co3(Al,W) suggest that it…

A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf,…

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…

Increasing attention is being paid to $\alpha$$_2$ Ti$_3$(Al,Sn) precipitation from the $\alpha$ phase of titanium alloys owing to its effect on slip band formation, localisation and the implications for fatigue performance in jet engine…

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…

A new class of crack-resistant nickel-based superalloy containing high $\gamma^\prime$ fraction is studied for the laser-powder bed fusion (L-PBF) process. The effects of the (Nb+Ta)/Al ratio is emphasised, a strategy that is shown to…

Modern high-performance permanent magnets are made from alloys of rare earth and transition metal elements, and large magnetization is achieved in the alloys with high concentration of transition metals. We applied evolutionary search…

Precipitation hardening, which relies on a high density of intermetallic precipitates, is a commonly utilized technique for strengthening structural alloys. Structural alloys are commonly strengthened through a high density of small size…

We report a detailed abundance analysis for HE0107-5240, a halo giant with [Fe/H]_NLTE=-5.3. This star was discovered in the course of follow-up medium-resolution spectroscopy of extremely metal-poor candidates selected from the digitized…

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).…

We report a new family of chiral intermetallic superconductors TaAl$_{x}$Ge$_{2-x}$. The mother compound TaGe$_2$ has a C40-type chiral hexagonal crystal structure with a pair of enantiomorphic space groups of $P6{_2}22$ and $P6{_4}22$. By…

Superionic states are phases of matters that can simultaneously exhibit some of the properties of a fluid and of a solid. Superionic states of ice, H$_{3}$O, He-H$_{2}$O or He-NH$_{3}$ compounds have been reported in previous works.…

Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition metal nitrides have not been synthesized. Here, with our…

While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…

Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles…

We conducted a high-throughput search for topological magnetic materials on 522 new, experimentally reported commensurate magnetic structures from MAGNDATA, doubling the number of available materials on the Topological Magnetic Materials…

The Y33.33Ni66.67-xAlx system has been investigated in the region 0 <= x <= 33.3. The alloys were synthesized by induction melting. Phase occurrence and structural properties were studied by X-Ray powder Diffraction (XRD). The Al solubility…