相关论文: Clarifying the Ti-V Phase Diagram Using First-Prin…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
Point defects in silicon carbide (SiC), particularly the negatively-charged silicon vacancy ($\mathrm{V_{Si}^{-}}$) in 4H-SiC, are leading candidates for scalable quantum technologies due to their favorable spin-optical properties and…
In order to predict the stable and metastable phases of the bcc metals in the block of the Periodic Table defined by groups 5B to 6B and periods 4 to 6, as well as the structure dependence of their transport properties, we have performed…
Current methods of determining V_ub are dominated by theoretical uncertainties. We present Monte Carlo simulations of three promising methods of determining V_ub with small theoretical and experimental errors. We find that with data samples…
The compounds BaMn2As2 and BaFe2As2 both crystallize in the body-centered-tetragonal ThCr2Si2-type (122-type) structure at room temperature but exhibit quite different unit cell volumes and very different magnetic and electronic transport…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
The near equiatomic NiTi alloy is the most successful shape memory alloy by a large margin. It is widely and increasingly used in biomedical devices. Yet, despite having a repeatable superelastic effect and excellent shape-memory, NiTi is…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
We propose superconducting-semiconducting (super-semi) qubit and coupler designs based on high-quality, compact through-silicon vias (TSVs). An interposer "probe" wafer containing TSVs is used to contact a sample wafer with, for example, a…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
The lightweight high entropy alloy represents an innovative class of multicomponent systems that combine low density with the exceptional mechanical properties of high-entropy alloys. We present a detailed synthesis and investigation of a…
In this paper we continue our analysis of the interplay between the pairing and the non-Fermi liquid behavior in a metal for a set of quantum-critical (QC) systems with an effective dynamical electron-electron interaction $V(\Omega_m)…
We obtain the phase diagram of spin-imbalanced interacting Fermi gases from measurements of density profiles of $^6$Li atoms in a harmonic trap. These results agree with, and extend, previous experimental measurements. Measurements of the…
Two-band electronic structures with a valence and a conduction band separated by a tunable energy gap and with pairing of electrons in different channels can be relevant to investigate the properties of two-dimensional multiband…
Silicon carbide (SiC) has long been a subject of study for its application in harsh environments. Existing empirical interatomic potentials for 3C-SiC show significant discrepancies in predicting the properties that are crucial in…
The nature of the phase diagrams of HTSC is clarified by discussing two kinds of phase diagrams, that of the host crystalline lattice, and that of the dopant glass. The latter is associated with changes in the electronic properties, while…
In this study, we attempted to model vacancy ordered half Heusler compounds with 18 valence electron count (VHH) derived from 19 VEC compounds such as TiNiSb such that the compositions will be Ti0.75NiSb, Zr0.75NiSb and Hf0.75NiSb with…
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…
We study the structural properties and phase stability of the K$_{x}$Ca$_{1-x}$N alloy using the regular-solution model based on the total energy of the mixing. The pseudopotential approach was used along with PBE functional of Perdew,…
Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…