相关论文: Ab initio simulations on the pure Cr lattice stabi…

Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…

We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…

The stability of the linear chain structure of three $\alpha$ clusters for $^{12}$C against the bending and fission is investigated in the cranking covariant density functional theory, in which the equation of motion is solved on a 3D…

In the last years, chiral effective field theory has been successfully developed for and applied to systems with few nucleons. Here, I present a new approach for ab initio calculations of nuclei that combines these precise and systematic…

Using full-potential linear augmented plane wave method (FP-LAPW) and the density functional theory, we have carried out a systematic investigation of the electronic, magnetic, and cohesive properties of the chalcogenide CrTe in three…

The stability of the cosmic ray modified shock (CRMS) is studied by means of numerical simulations. Owing to the nonlinear feedback of cosmic-ray (CR) acceleration, a downstream state of the modified shock can no longer be uniquely…

The solid inner core of the Earth is predominantly composed of iron alloyed with several percent Ni and some lighter elements, Si, S, O, H, and C being the prime candidates. There have been a growing number of papers investigating C and H…

Within the harmonic approximation, the effects of lattice vibration on the thermodynamics of nano-sized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated. A combination of on-lattice simulated annealing…

In this work, we report the results of \emph{ab initio} calculations of thermochemical properties of several compounds in the Fe-Nd, B-Nd and B-Fe-Nd systems. We have performed DFT+U calculations to compute the enthalpy of formation of the…

We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…

The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…

In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…

We develop a general stability analysis for objective structures, which constitute a far reaching generalization of crystal lattice systems. We show that these particle systems, although in general neither periodic nor space filling, allow…

Ion-irradiated FeCr alloys are useful for understanding and predicting neutron-damage in the structural steels of future nuclear reactors. Previous studies have largely focused on the structure of irradiation-induced defects, probed by…

Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…

The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…

Counterfactual learning to rank (CLTR) has attracted extensive attention in the IR community for its ability to leverage massive logged user interaction data to train ranking models. While the CLTR models can be theoretically unbiased when…

Living systems maintain stable internal states despite environmental fluctuations. Absolute concentration robustness (ACR) is a striking homeostatic phenomenon in which the steady-state concentration of a species remains invariant despite…

The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…

Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to solve the Kohn-Sham equation. We evaluate the consistency of…