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The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…
We develop a lattice Boltzmann (LB) model for immiscible two-phase flow simulations with central moments (CMs). This successfully combines a three-dimensional nonorthogonal CM-based LB scheme [A. De Rosis, Phys. Rev. E 95, 013310 (2017)]…
This study proposes a new method for predicting the crystal-melt interfacial free energy ($\gamma$) using the Ginzburg-Landau (GL) model, enhanced by atomistic simulation data for more accurate density wave profiles. The analysis focuses on…
The choice of appropriate interaction models is among the major disadvantages of conventional methods such as molecular dynamics and Monte Carlo simulations. On the other hand, the so-called reverse Monte Carlo (RMC) method, based on…
We constrain the inverse moment of the $B$-meson light-cone distribution amplitude (LCDA), $\lambda_B$ in heavy quark effective theory, using form factor estimates from Lattice QCD collaboration. The estimation of the parameter $\lambda_B$…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Magnetocaloric effect in [Nb$^\mathrm{IV}${($\mu$-CN)$_4$Mn$^\mathrm{II}$(H$_2$O)$_2$]}$_2\cdot$4H$_2$O]$_n$ molecular magnet is reported. The compound crystallizes in the tetragonal I4/m space group. It exhibits a phase transition to a…
Chemical potential is an effective way to drive phase transition or express wettability. In this letter, we present a chemical-potential-based lattice Boltzmann model to simulate multiphase flows. The nonideal force is directly evaluated by…
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general gradient approximation for exchange and…
State-of-the-art lattice QCD studies of hot and dense strongly interacting matter currently rely on extrapolation from zero or imaginary chemical potentials. The ill-posedness of numerical analytic continuation puts severe limitations on…
We have investigated the Pb-substitution effect on the superconductivity of NaCl-type In1-xPbxTe samples obtained using high-pressure synthesis. Polycrystalline samples with x = 0-0.8 were obtained, and the lattice parameter systematically…
High-pressure experiments using diamond anvils have revealed novel properties and phase behavior of H2O under extreme conditions. When contained in diamond-anvil cells, the H2O samples are usually in direct contact with the diamond anvil.…
Weak interaction charged current transition strengths from highly excited nuclear states are fundamental ingredients for accurate modeling of compact object composition and dynamics, but are difficult to obtain either from experiment or…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…
Single crystals of MgB2 have been grown with a high-pressure cubic anvil technique. They grow via the peritectic decomposition of the MgNB9 ternary nitride. The crystals are of a size up to 2x1x0.1mm3 with a weight up to 230 micrograms.…
We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the…
Thermodynamic properties of the spinless Falicov-Kimball model are studied on a triangular lattice using numerical diagonalization technique with Monte-Carlo simulation algorithm. Discontinuous metal-insulator transition is observed at…
We investigated transition strengths from ultracold weakly bound 41K87Rb molecules produced via the photoassociation of laser-cooled atoms. An accurate potential energy curve of the excited state (3)1Sigma+ was constructed by carrying out…
Candidates compounds for new thermoelectric and superconducting materials, which have narrow band gap and flat bands near band edges, were exhaustively searched by the high-throughput first-principles calculation from an inorganic materials…