Related papers: Elucidating dislocation core structures in titaniu…
Although transition-metal nitrides have been widely applied for several decades, experimental investigations of their high-resolution electronic band structures are rare due to the lack of high-quality single-crystalline samples. Here, we…
Thin film oxides are a source of endless fascination for the materials scientist. These materials are highly flexible, can be integrated into almost limitless combinations, and exhibit many useful functionalities for device applications.…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
Dislocations in ceramics at room temperature are attracting increasing research interest. Dislocations may bring a new perspective for tuning physical and mechanical properties in advanced ceramics. Here, we investigate the dislocation…
Titanium nitride (TiN) shows low resistivity at room temperature, high thermal stability and thus has the potential to serve as seed layer in magnetic tunnel junctions. High quality TiN thin films with regard to the crystallographic and…
Modern functional oxides are mainly engineered by doping, essentially by tuning the defect chemistry. Recent studies suggest that dislocations offer a new perspective for enhancing the mechanical and physical properties of ceramic oxides.…
Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory calculations as well as calculations based on interatomic…
Stacking orders and topological defects substantially influence the physical properties of 2D van der Waals (vdW) materials. However, the inherent features of 2D materials challenge the effectiveness of single characterization techniques in…
Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is beneficial for effective…
The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra…
Crystalline defects, such as line-like dislocations, play an important role for the performance and reliability of many metallic devices. Their interaction and evolution still poses a multitude of open questions to materials science and…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
Molecular dynamics (MD) simulations were performed to investigate the influence of mechanical strain on irradiation-induced defect and dislocation evolution in nickel single crystals subjected to cumulative overlapping 5 keV collision…
Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
Dislocations are a central concept in materials science, which dictate the plastic deformation and damage evolution in materials. Layered materials such as graphite admit two general types of interlayer dislocations: basal and prismatic…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
Dislocation engineering has the potential to open new avenues toward the exploration and modification of the properties of quantum materials. Strontium titanate (SrTiO3, STO) and potassium tantalate (KTaO3, KTO) are incipient ferroelectrics…
Study on mechanical properties of one-dimensional layered titanate nanomaterials is crucial since they demonstrate important applications in various fields. Here, we conducted ex situ and in situ atomic-scale investigation on bending…
Austenitic stainless steels with low carbon have exceptional mechanical properties and are capable to reduce embrittlement, due to high chromium and nickel alloying, thus they are very attractive for efficient energy production in extreme…