Giant magnetocaloric (GMC) materials constitute a requirement for near-room-temperature magnetic re-frigeration. (Fe,Mn)2(P,Si) is a GMC compound with strong magnetoelastic coupling. The main hindrance towards application of this material is a comparably large temperature hysteresis, which can be reduced by metal site substitution with a nonmagnetic element. However, the (Fe,Mn)2(P,Si) compound has two equally populated metal sites, the tetrahedrally coordinated 3 f and the pyramidally coordinated 3g sites. The magnetic and magnetocaloric properties of such compounds are highly sensitive to the site-specific occupancy of the magnetic atoms. Here we have attempted to study separately the effect of 3 f and 3g site substitution with equal amounts of vanadium. Using formation energy calculations, the site preference of vanadium and its influence on the magnetic phase formation are described. A large difference in the isothermal entropy change (as high as 44%) with substitution in the 3 f and 3g sites is observed. The role of the lattice parameter change with temperature and the strength of the magnetoelastic coupling on the magnetic properties are highlighted.

The sodium super-ionic conductor (NASICON)-type solid-state electrolyte Li1.4Al0.4Ti1.6(PO4)3 (LATP) is an attractive alternative to liquid electrolytes for lithium batteries. The rapid development of LATP, however, is hindered by its poor interfacial compatibilities against the Li metal. Herein, a flexible membrane coating layer consisting of Mg3N2 and PVDF has been adopted to modify LATP via a simple drop-casting method. A multifunctional interlayer with Mg, LiF and Li3N is in situ constructed by the reaction of the coating layer with the Li metal. The decomposition of LATP has been restrained and interfacial ionic transport kinetics has been improved with the modification. Benefitting from the multifunctional interlayer, the critical current density of LATP is improved from 0.34 mA cm−2 to 0.76 mA cm−2. The symmetric cells assembled with the modified LATP exhibit a stable cycle for more than 1000 h at 0.20 mA cm−2, and the Li/LiFePO4 cells after modification have a capacity retention of 80% after 385 cycles at 2C. The present work demonstrates a promising strategy for fine interfacial stability tuning and low-impedance LATP.

This article briefly reviews the reported elastic parameters of cubic high entropy alloys (HEAs), including single-crystal elastic constants, polycrystalline elastic moduli, Debye temperature, and elastic anisotropy. Modern ab initio calculations prove to be a powerful and accurate approach that complements the experimental study of elastic properties of HEAs. Correlations between current theoretical and experimental elastic parameters (e.g., specific modulus versus Pugh ratio) are investigated. The high degree of variability of elastic behavior of HEAs makes them particularly attractive in designing future structural materials with desired properties.

We design high entropy alloys (HEAs) with different induction elements (Si/Al/Sn). In order to keep the crystal structure invariant and to investigate how the increment in saturation magnetization (Ms) is caused only by the change of electron spin state, each set of HEAs contains a different amount of Mn. Synergistic effects among induction elements that induce the magnetic transformation of Mn from anti-ferromagnetism to ferromagnetism are found. Ms of added Mn reduces when a particular induction element (Si0.4/Al0.4/Sn0.4) exists, while a larger increment of Ms appears when two induction elements coexist, Si0.4Al0.4 (25.79 emu/g) and Sn0.4Al0.4 (15.43 emu/g). This is reflected in the microcosmic magnetic structure for the emergence of closed domains due to large demagnetization energy, which is confirmed by the Lorentz transmission electron microscope (LTEM) data. The calculated magnetic moments and the exchange integral constants from density functional theory based on the Exact Muffin-Tin Orbits formalism reveal that the magnetic state and the strength of ferromagnetic and anti-ferromagnetic coupling determine the variation of Ms in different chemical environments. The difference in energy levels of coexisting multiple induction elements also leads to a larger increment of Ms, Si0.4Al0.4Sn0.4 (29.78 emu/g), and Si0.4Al0.4Ge0.4Sn0.4 (31.00 emu/g).

High entropy alloys (HEAs) based on transition metals display rich magnetic characteristics, however attempts on their application in energy efficient technologies remain scarce. Here, we explore the magnetocaloric application for a series of MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 (0.8 < x < 1.1) HEAs by integrated theoretical and experimental methods. Both theory and experiment indicate the designed HEAs have the Curie temperature close to room temperature and is tunable with Mn concentration. A non-monotonic evolution is observed for both the entropy change and the relative cooling power with changing Mn concentration. The underlying atomic mechanism is found to primarily emerge from the complex impact of Mn on magnetism. Advanced magnetocaloric properties can be achieved by tuning Mn concentration in combination with controlling structural phase stability for the designed HEAs. 

The stability of constituent phases in multi-component system always plays a prominent role in tailoring their mechanical performance at elevated temperatures. In this work, we highlight a chemical ordering feature in the AlTiVCr1-xNbx (0 <= x <= 1) alloys with body-centered cubic crystal structure. The quantum-mechanical first-principle investigations of these alloys on the elemental distribution identify a family of B2 type of partially ordered configurations. We map out the elastic parameters in detail as a function of composition and temperature for disordered and partially ordered phases. A great sensitivity to the order-disorder transformation is revealed, especially for the Cr-rich system. Our results demonstrate that a proper control of the ordering level in these alloys can facilitate the optimal tuning of their mechanical performance while keeping the density almost unchanged. The study presented here further predicts that these alloys possess high specific stiffness, low thermal expansion, and large elastic softening resistance. It is demonstrated that the considered alloys have thermal and mechanical properties that compete with superalloys and other high temperature structural materials.

In this study, a method to improve the chemical mechanical polishing (CMP) performance of ceria as abrasive particles was proposed. Surface doping of ceria nanoparticles was realized by incipient impregnation method, in order to improve its valance change properties (Ce3+/Ce4+). This study presents detailed characterization of the lanthanide-doped CeO2 by both experimental methods and density functional theory (DFT) calculation. The dispersion stability of the doped ceria nanoparticles in CMP slurries are investigated. Results show that the doped CeO2 nanoparticles exhibit more oxygen vacancies and higher content of Ce3+ compared with the pristine CeO2. Good dispersion stability of the doped CeO2 nanoparticles could be achieved by adding dispersants in the CMP slurries.

Ce3+ in CeO2, rather than Ce4+, is believed to provide assistance to the breaking up of Si-O bond during chemical mechanical polishing (CMP) of silica. In the paper, lanthanide metals (La, Nd and Yb) doped CeO2 nanoparticles were synthesized by modified incipient impregnation method in order to improve the content of Ce3+ in CeO2 as polishing. X-ray photoelectron spectroscopy (XPS) experiments and density function theory (DFT) calculation demonstrate this approach could achieve surface doping of CeO2 nanoparticles, and facilitates the formation of oxygen vacancy and Ce3+ content. CMP experiments show that the polishing rate and the surface quality of silica wafer are obviously improved by using the doped CeO2 as abrasive particles. Especially for Nd/CeO2, content of Ce3+ increases from 0.146 to 0.235, the polishing rate of silica is accelerated by 29.6% in alkaline slurries, and a better surface quality (Sa = 9.6 angstrom) is obtained.

We report a chemically disordered solid solution, Al0.6Cr0.2MnFe0.5Co0.3Ni0.5, based on a body-centered cubic underlying lattice with the measured Curie temperature of similar to 380K. First-principles alloy theory is employed to investigate the temperature-dependent free energy, elastic constants, and coefficient of thermal expansion at the ferromagnetic and paramagnetic states. Theory and experiment are found to strengthen each other, and the results indicate that the magnetic state has a strong impact on the thermo-elastic properties of the considered alloy. The present advance in the thermo-magneto-elasticity enhances the understanding required for controlling the magnetic and mechanical response of multi-component systems. Published under license by AIP Publishing. https://doi.org/10.1063/5.0017989

A four-component equimolar high-entropy alloy (HEA) with the composition of HfNbTiZr and body-centered cubic (bcc) structure was processed by HPT at RT. The evolution of the dislocation density, the grain size and the hardness was monitored along the HPT-processed disk radius for different numbers of turns between ¼ and 20. It was found that most of the increase of the dislocation density and the refinement of the grain structure occurred up to the shear strain of ∼40. Between the strains of ∼40 and ∼700, only a slight grain size reduction was observed. The saturated dislocation density and grain size were ∼2.1 × 10 16 m −2 and ∼30 nm, respectively. The saturation in hardness was obtained at ∼4450 MPa. These values were similar to the parameters determined in the literature for five-component HEAs processed by HPT. The analysis confirmed that the main component in the strength was given by the friction stress in the HPT-processed bcc HfNbTiZr HEA. It was also revealed that the contribution of the high dislocation density to the strength was significantly higher than the effect of the small grain size.