相关论文: A New Type of Compositionally Complex M5Si3 Silici…
We present magnetic characterization of a binary rare-earth intermetallic compound Er5Si3, crystallizing in Mn5Si3-type hexagonal structure, through magnetization, heat-capacity, electrical resistivity, and magnetoresistance measurements.…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
The Nd1-xCexCoIn5 alloys evolve from local moment magnetism (x = 0) to heavy fermion superconductivity (x =1). Magnetic order is observed over a broad range of x. For a substantial range of x (0.83 <= x <= 0.95) in the temperature -…
Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the…
Transition metal oxides with 4d or 5d metals are of great interest due to the competing interactions, of the Coulomb repulsion and the itineracy of the d-electrons, opening a possibility of building new quantum ground states. Particularly…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
We have found that Ce3Pd20As6 crystallizes into a cubic C6Cr23-type structure. Combination of electron probe microanalysis of the chemical composition and Rietveld analysis of the powder X-ray diffraction pattern has revealed an…
Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid state materials. MnPt5P, a new derivative of the rare-earth-free ferromagnetic MnPt5As, was discovered and is presented in this work. MnPt5P…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase with four-membered rings, less dense than diamond and compressible into \beta-tin phase (tI4) was…
Recent liquid-crystalline (LC) research is focused on structurally new molecular systems distinct from simple nematic or smectic phases. Sophisticated molecular shape may reveal structural complexity, combining helicity and polarity.…
Two-dimensional MXenes are promising solid lubricants, but the roles of compositional complexity and surface chemistry in governing interfacial friction remain unclear. Here, we systematically investigate the adhesion and friction behaviors…
The microstructural and compositional evolution of intergranular carbides and borides prior to and after creep deformation at 850 $^\circ$C in a polycrystalline nickel-based superalloy was studied. Primary MC carbides, enveloped within…
Two new transition-metal tellurium oxy-chlorides of the general formula Ni_5(TeO_3)_4X_2 (X=Cl, Br) have been isolated during the investigation of the ternary phase diagram NiO-NiCl2-TeO2. They crystallize in the monoclinic system, space…
Superconducting high-entropy alloys (HEAs) are a newly burgeoning field of unconventional superconductors and raise intriguing questions about the presence of superconductivity in highly disordered systems, which lack regular phonon modes.…
We study the phase stability, mechanical, electronic, optical properties and Vicker's hardness of the newly predicted layered compound V4SiC3 using the first-principles method. This hypothetical compound is found to possess higher bulk…
Tin sulfides SnxSy are important class of materials that are actively investigated as novel photovoltaic and water splitting materials. First-principles evolutionary crystal structure search is performed with the goal of constructing the…
Calcite has the ability to host large amounts of intracrystalline inclusions, a phenomenon that is known to be the case in biominerals and has been demonstrated in bio-inspired synthetic systems. In this study, we focused on barium as the…
Spatial ordering of matter elicits exotic properties sometimes absent from a material's constituents. A few highly mineralised natural materials achieve high toughness through delocalised damage, whereas synthetic particulate composites…
Field induced assembly of reconfigurable structures with complex hierarchical configurations has recently become an area of intense research with the promise for exciting applications in programmable self-assembly and nano/microstructure…