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We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
The structures and symmetries of single-walled carbon nanotubes (SWNTs) are introduced in detail. The physical properties of SWNTs induced by their symmetries can be described by tensors in mathematical point of view. It is found that there…
Strain-based theory on elastic instabilities is being widely employed for studying onset of plasticity, phase transition or melting in crystals. And size effects, observed in nano-materials or solids under dynamic loadings, needs to account…
We present a novel geometric approach for determining the unique structure of a Hamiltonian and establishing an instability criterion for quantum quadratic systems. Our geometric criterion provides insights into the underlying geometric…
Multiple types of Nyquist-like impedance-based criteria are utilized for the small-signal stability analysis of converter-based AC systems. It is usually considered that the determinant-based criterion can determine the overall stability of…
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
In quantum metrology schemes, one generally needs to prepare $m$ copies of $N$ entangled particles, such as entangled photon states, and then they are detected in a destructive process to estimate an unknown parameter. Here, we present a…
The nature of the lattice instability connected to the structural transition and superconductivity of (Sr,Ca)$_3$Ir$_4$Sn$_{13}$ is not yet fully understood. In this work density functional theory (DFT) calculations of the phonon…
Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is…
Knowledge on structures and energetics of nanovoids is fundamental to understand defect evolution in metals. Yet there remain no reliable methods able to determine essential structural details or to provide accurate assessment of energetics…
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional materials design and discovery. However, the identification of stable and synthesizable HEMs…
To address pressing scientific challenges such as climate change, increasingly sophisticated generative models are being developed to efficiently sample the large chemical space of potential functional materials. The proliferation of these…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
Metal hydrides can be tuned to have a diverse range of properties and find applications in hydrogen storage and superconductivity. Finding methods to control the synthesis of hydrides can open up new pathways to unlock novel hydride…
Given the scarcity of experimentally confirmed magnetic structures, the reliable prediction of magnetic ground states is crucial; however, it remains a long-sought challenge because of the complex magnetic potential energy landscape. Here,…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
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…