Related papers: Clarifying the Ti-V Phase Diagram Using First-Prin…
It has been widely accepted that the introduction of titanium carbides into titanium-based alloys can significantly enhance the oxidation resistance due to their superior physicochemical stability at elevated temperatures. The present study…
In this thesis, we investigate quantum ergodicity for two classes of Hamiltonian systems satisfying intermediate dynamical hypotheses between the well understood extremes of ergodic flow and quantum completely integrable flow. These two…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…
Interaction plays key role in the mixing properties of a multi-component system. The miscibility-immiscibility transition (MIT) in a weakly interacting mixture of Bose gases is predominantly determined by the strengths of the intra and…
LiB, a predicted layered compound analogous to the MgB$_2$ superconductor, has been recently synthesized via cold compression and quenched to ambient pressure, yet its superconducting properties have not been measured. According to prior…
A major impediment to solving the problem of high-$T_c$ superconductivity is the ongoing confusion about the magnitude, structure and doping dependence of the superconducting gap, $\Delta_0$, and of the mysterious pseudogap found in…
Superconductivity in V-based kagome metals has recently raised great interest as they exhibit the competing ground states associated with the flat bands and topological electronic structures. Here we report the discovery of…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…
Current multi-component, multiphase pseudo-potential lattice Boltzmann models have thermodynamic inconsistencies that prevent them to correctly predict the thermodynamic phase behavior of partially miscible multi-component mixtures, such as…
Predicting the superconducting transition temperature ($T_c$) from crystal structure and composition remains a central challenge in condensed-matter physics, reflecting the absence of a broadly predictive framework connecting microscopic…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
We report on the determination of $|V_{cb}|$ from the comparison of the semileptonic inclusive decay rates of B-- and D--mesons using the heavy quark symmetry of QCD. While the renormalization scale ambiguity does not allow for a reliable…
We study the thermodynamics of the one-dimensional extended Hubbard model at half-filling using a density-matrix renormalization group method applied to transfer matrices. We show that the various phase transitions in this system can be…
Using a membrane-driven diamond anvil cell and both ac magnetic susceptibility and electrical resistivity measurements, we have characterized the superconducting phase diagram of elemental barium to pressures as high as 65 GPa. We have…
Here we report the TiVNbTa medium-entropy alloy (MEA) superconductor with the mixed 3d - 5d elements synthesized by an arc-melting method. The TiVNbTa material has a body-centered cubic structure. The superconducting properties of TiVNbTa…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
The fascinating quantum many-body states in twisted bilayber graphene (TBG) at magic angle, due to the interplay of Coulomb interactions and the quantum metrics of flat bands, have been well understood both experimentally and theoretically.…
Synthetic diamond production is key to the development of quantum metrology and quantum information applications of diamond. The major quantum sensor and qubit candidate in diamond is the nitrogen-vacancy (NV) color center. This lattice…