相关论文: Accurate prediction of nanovoid structures and ene…
Understanding the structures and energetics of nanovoid-solute complexes is essential for elucidating the coupled evolution of defects in metals. Yet their vast and complex configurational space poses a major challenge to conventional…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it…
This article presents a brief review of the nanoscale free-electron model, which provides a continuum description of metal nanostructures. It is argued that surface and quantum-size effects are the two dominant factors in the energetics of…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
A brief review of the nanoscale free-electron model of metal nanowires is presented. This continuum description of metal nanostructures allows for a unified treatment of cohesive and conducting properties. Conductance channels act as…
We study the influence of the atomic structure in the vicinity of voids on their growth rate anisotropy. In the first part, we model the atomic structure in the vicinity of nanovoids in Fe and W using the advanced Molecular Statics method.…
The interpretation of present and future neutrino experiments requires accurate theoretical predictions for neutrino-nucleus scattering rates. Neutrino structure functions can be reliably evaluated in the deep-inelastic scattering regime…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…
We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric…
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…