相关论文: Reactive force field for lithium-aluminum silicate…

Transition metal impurities such as nickel, copper, and iron, in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits and solar cells. To study the impact of copper impurities…

Certain alumino-silicates display exotic properties enabled by their framework structure made of corner-sharing tetrahedral rigid units. Using \textit{in situ} diamond-anvil cell x-ray diffraction (XRD), we study the pressure-induced…

Human transport to Mars and deep space explorations demand the development of new materials with extraordinary high performance-to-mass ratios. Promising candidates to fulfill these requirements are ultrahigh strength lightweight (UHSL)…

ReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are not yet available for a chemistry of interest, they must be…

Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. This study benchmarks ReaxFF, 2NN-MEAM, and SNAP potentials…

The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…

Si$_{y}$Ge$_{1-x-y}$(C,Sn,Pb)$_{x}$ alloys have attracted significant attention as a route to achieve a direct-gap group-IV semiconductor. Using density functional theory (DFT) - employing local density approximation and hybrid…

Reactive molecular dynamics (MD) simulation is performed using a reactive force field (ReaxFF). To this end, we developed a new method to optimize the ReaxFF parameters based on a machine learning approach. This approach combines the…

ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…

Rare earth phosphates have garnered significant interest due to their versatile properties, including high chemical stability, thermal resistance, luminescence, and the ability to adopt various crystalline structures. Density functional…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…

Lithium fluoride (LiF) is a critical component for stabilizing lithium metal anode and high-voltage cathodes towards the next-generation high-energy-density lithium batteries. Recent modeling study reported the formation of wurtzite LiF…

Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…

The properties of $\mathrm{MoS_2}$ can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of $\mathrm{MoS_2}$ for various applications, including catalysis and tribology. To enable…

To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…

In this work, a generalized force-field methodology for the relaxation of large moir\'e heterostructures is proposed. The force-field parameters are optimized to accurately reproduce the structural degrees of freedom of some computationally…

We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…