Related papers: Understanding Interface Stability in RENi2/Ni thro…
We reveal intrinsic fracture nonreciprocity, manifesting as directional asymmetry in crack resistance, in two-dimensional heterostructures engineered through lattice-mismatched interfaces. Density-functional theory combined with…
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as…
We report the structural and electronic properties of an artificial graphene/Ni(111) system obtained by the intercalation of a monoatomic layer of Ni in graphene/Ir(111). Upon intercalation, Ni grows epitaxially on Ir(111), resulting in a…
Controlling the strain level in nanowire heterostructures is critical for obtaining coherent interfaces of high crystalline quality and for the setting of functional properties such as photon emission, carrier mobility or piezoelectricity.…
Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and its nitride is expected to be atomically sharp, as chemical…
In the present work, we investigated the electronic and elastic properties in equilibrium and under strain of the type-II Dirac semimetal NiTe$_2$ using density functional theory (DFT). Our results demonstrate the tunability of Dirac nodes'…
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the…
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…
We report an unexpected mechanism by which an epitaxial interface can form between materials having strongly mismatched lattice constants. A simple model is proposed in which one material tilts out of the interface plane to create a…
Poor quality interfaces between metal and graphene cause non-linearity and impair the carrier mobility in graphene devices. Here, we use aberration corrected scanning transmission electron microscopy to observe hexagonally close-packed Ti…
In BaNiS2 a Dirac nodal-line band structure exists within a two-dimensional Ni square lattice system, in which significant electronic correlation effects are anticipated. Using scanning tunneling microscopy, we discover signs of…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
We present the evidence of the low defect density at Ge/GeO$_2$ interfaces in terms of first-principles total energy calculations. The energy advantages of the atom emission from the Ge/GeO$_2$ interface to release the stress due to the…
We employ three dimensional x-ray coherent diffraction imaging to map the lattice strain distribution, and to probe the elastic properties of a single crystalline Ni (001) nanowire grown vertically on an amorphous Si02 || Si substrate. The…
Density functional theory calculations have been performed to study the structures and energetics of coherent and semicoherent TiC/Fe interfaces. A systematic method for determining the interfacial energy for the semicoherent interface with…
Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based…
We explore the nonlinear variational modelling of two-dimensional (2D) crystal plasticity based on strain energies which are invariant under the full symmetry group of 2D lattices. We use a natural parameterization of strain space via the…
In this work, we perform first principles DFT calculations to investigate the interplay between magnetic and structural properties in Ni2MnGa. We demonstrate that the relative stability of austenite (cubic) and non-modulated martensite…
Many chemical models of dense interstellar clouds predict that the majority of gas-phase elemental nitrogen should be present as N2, with an abundance approximately five orders of magnitude less than that of hydrogen. As a homonuclear…
Within the framework of the lattice-statics and static fluctuation-wave methods, the available energies of strain-induced interaction of interstitial-interstitial, interstitial-substitutional and substitutional-substitutional impurity…