相关论文: Thermodynamic modeling of the Pd-Zn system with un…
Phase diagram of Np-U-Zr, a key ternary alloy system of relevance for metallic nuclear fuels, is still largely undetermined. Here a thermodynamic model for the Np-U-Zr system is developed based on Muggianu extrapolation of our models for…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
In CALPHAD-type thermodynamic databases, nonstoichiometric compounds are typically described by sublattice models where the sublattice site fractions represent the occupation probability of different atomic, ionic or defect species on…
Bimetallic nanoalloys have gained extensive attention due to their tunable properties and wide range of catalytic applications. However, achieving good compositional control in nanoalloy catalysts remains a formidable challenge. In this…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
Complete catalytic oxidation of methane is an effective strategy for greenhouse gas mitigation and clean energy conversion; yet, ensuring both high catalytic activity and stability with palladium-based catalysts remains a challenge. In the…
ZnNi(CN)$_4$ is a 3D framework material consisting of two interpenetrating PtS-type networks in which tetrahedral [ZnN$_4$] units are linked by square-planar [NiC$_4$] units. Both the parent compounds, cubic Zn(CN)$_2$ and layered…
We have examined the local structure of PMN-PT and PZN-PT solid solutions using density functional theory. We find that the directions and magnitudes of cation displacement can be explained by an interplay of cation-oxygen bonding,…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
In hot dense plasmas of intermediate or high-Z elements in the state of local thermodynamic equilibrium, the number of electronic configurations contributing to key macroscopic quantities such as the spectral opacity and equation of state,…
Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…
A comprehensive uncertainty quantification framework has been developed for integrating computational and experimental kinetic data and to identify active sites and reaction mechanisms in catalysis. Three hypotheses regarding the active…
FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the…
For warm and hot dense plasma (WHDP), the ionization potential depression (IPD) is a key physical parameter in determining its ionization balance, therefore a reliable and universal IPD model is highly required to understand its microscopic…
Pd is one of the metals suitable for inducing low-temperature crystallization in Ge. However, it is not clear how residual Pd atoms are integrated into the Ge lattice. Therefore, time-differential perturbed angular correlations (TDPAC)…
We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…