相关论文: Coherent and semicoherent $\alpha$/$\beta$ interfa…
The alpha/beta interface in Ti-6Al-2Sn-4Zr-6Mo (Ti-6246) is investigated via centre of symmetry analysis, both as-grown and after 10% cold work. Semi-coherent interface steps are observed at a spacing of 4.5 +/-1.13 atoms in the as-grown…
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…
Multiphase titanium alloys are critical materials in high value engineering components, for instance in aero engines. Microstructural complexity is exploited through interface engineering during mechanical processing to realise significant…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
Slip transmission across $\alpha-\beta$ interfaces is of great significance in understanding the strength of $\alpha-\beta$ Ti alloys for aerospace applications. Molecular statics (MS) and molecular dynamics (MD) simulations were conducted…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
By analyzing the interface defect loop nucleation and the interface disconnection expansion in dynamic simulations, the elementary migration process of coherent twin boundary of magnesium is identified to be independent unit cell…
Interfaces such as grain boundaries in polycrystalline as well as heterointerfaces in multiphase solids are ubiquitous in materials science and engineering. Far from being featureless dividing surfaces between neighboring crystals,…
The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…
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…
Superconducting interfaces have recently been demonstrated to contain a rich variety of effects that give rise to sizable thermoelectric responses and unexpected thermal properties, despite traditionally being considered poor…
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…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
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…
In order to relieve the misfitting elastic energy, the hetero-interfaces become semicoherent by forming networks of dislocations. These microscopic structures strongly influence the materials properties associated with the development of…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
The design of next generation \beta-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for…
We have varied the disorder in a two-dimensional electron system in silicon by applying substrate bias. When the disorder becomes sufficiently low, we observe the emergence of the metallic phase, and find evidence for a metal-insulator…