相关论文: A simple descriptor for energetics at fcc-bcc meta…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittleness is largely dictated by the screw dislocation core; the…
Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their importance in materials science, accurately determining…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
Potential steps exceeding 1 eV are regularly formed at metal|insulator interfaces, even when the interaction between the materials at the interface is weak physisorption. From first-principles calculations on metal|h-BN interfaces we show…
The bias dependent interface charge is considered as the origin of the observed non-ideality in current-voltage and capacitance-voltage characteristics. Using the simplified model for the interface electronic structure based on defects…
Electrostatic interactions between point charges embedded into interfaces separating dielectric media are omnipresent in soft matter systems and often control their stability. Such interactions are typically complicated and do not resemble…
Our first-principles calculations show that an energy gap around 0.12-0.25 eV can be engineered in epitaxial graphene on SiC(0001) through the non-covalent intercalation of transition- or alkali-metals, yet originated from the distinct…
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
We propose and analyze a simple variational model for dislocations at semi-coherent interfaces. The energy functional describes the competition between two terms: a surface energy induced by dislocations that compensate the lattice misfit…
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a…
A hierarchical froth model of the interface of a random $q$-state Potts ferromagnet in $2D$ is studied by recursive methods. A fraction $p$ of the nearest neighbour bonds is made inaccessible to domain walls by infinitely strong…
Dislocation motion in body centered cubic (bcc) metals displays a number of specific features that result in a strong temperature dependence of the flow stress, and in shear deformation asymmetries relative to the loading direction as well…
We investigate the equilibrium properties of bcc-liquid interfaces modeled with a continuum phase-field crystal (PFC) approach [K. R. Elder and M. Grant, Phys. Rev. E 70, 051605 (2004)]. A multiscale analysis of the PFC model is carried out…
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…
This paper is devoted to the investigation of electron sound -- oscillations of the electron distribution function coupled with elastic deformation and propagating with the Fermi velocity. The amplitude-phase relations characterizing the…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
Surface/edge energy is typically modeled as a continuous function of orientation, $\gamma({\bf n})$. We put forward a simple geometric argument that suggests this picture is inadequate for crystals with a non-Bravais lattice structure. In…
The fully two-dimensional Peierls barrier map of screw dislocations in BCC iron has been calculated using the first principles method to identify the migration path of a dislocation core. An efficient method to correct the effect of the…