相关论文: Chemically tailored planar defect phases in the Ta…
Metallic transition metal dichalcogenides like tantalum diselenide (TaSe$_{2}$) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is…
In this work we have studied the defect structure and corresponding defect concentration investigations through the theoretical, experimental and computational works on B2-type Fe-Al alloys. We have used ab initio framework in order to…
The transition-metal dichalcogenide tantalum disulphide (1$T$-TaS$_2$) hosts a commensurate charge density wave (CCDW) at temperatures below 165~K where it also becomes insulating. The low temperature CCDW phase can be driven into a…
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…
Solid-solid phase boundary anisotropy is a key factor controlling the selection and evolution of non-faceted eutectic patterns during directional solidification. This is most remarkably observed during the so-called maze-to-lamellar…
Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry optimization (including accounting for effects such as…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
Using fundamental measure density functional theory we investigate paranematic-nematic and nematic-nematic phase coexistence in binary mixtures of circular platelets with vanishing thicknesses. An external magnetic field induces uniaxial…
The influence of Fe content on the three-dimensional (3D) morphology of Fe-rich intermetallic phases (Fe phases), Al2Cu, and pores and mechanical properties of cast Al-5.0Cu-0.6Mn alloys with 0.5 and 1.0 wt. % Fe are characterized using…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
Amorphous interfacial complexions are particularly resistant to radiation damage and have been primarily studied in alloys with good glass-forming ability, yet recent reports suggest that these features can form even in immiscible alloys…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
Topological defects play a key role in nonequilibrium phase transitions, ranging from birth of the early universe to quantum critical behavior of ultracold atoms. In solids, transient defects are known to generate a variety of hidden orders…
Understanding the interplay between topology and correlated electron states is central to the study of quantum materials. TaTe$_4$ is a quasi-one-dimensional charge density wave (CDW) compound predicted to host topological phases, which…
Ti/Cu multilayers with periods ranging from 4 to 52.5 nm were synthesized by magnetron sputtering to examine how the period thickness affects morphology, crystallization, texture development, and preservation of periodicity. The structural…
A crystallographic displacive model is proposed for the extension twins in magnesium. It is based on a hard-sphere assumption previously used for martensitic transformations. The atomic displacements are established, and the homogeneous…
Polyphenols are natural molecules of crucial importance in many applications, of which tannic acid (TA) is one of the most abundant and established. Most high-value applications require precise control of TA interactions with the system of…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
The phase structure of dense quark matter in the two color case has been investigated with nonzero baryon $\mu_B$, isospin $\mu_I$ and chiral isospin $\mu_{I5}$ chemical potentials. %in the framework of Nambu--Jona-Lasinio model with…
Large numbers of low-to-medium resolution spectra of M-type dwarf stars from both the local Galactic disk and halo are available from various surveys. In order to fully exploit these data, we develop a template-fit method using a set of…