The structure and properties of metal/oxide interfaces are key to obtain metal matrix
composites with both favorable mechanical and functional properties. However, some extent …

First-principles studies on the intrinsic mechanical properties of various materials and
systems through ab initio tensile and shear testing simulations based on density-functional …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

We investigated the atomic and electronic structures and interface interaction of
graphene/copper interface with rare earth elements (REEs) modified using density …

The ideal work of adhesion (W ad), interfacial energy (σ), charge density, charge density
difference and partial density of states (PDOS) of the γ-Fe (111)/α-Al 2 O 3 (0001) interface …

The poor wettability of alumina surface greatly limits the interface binding between alumina
and iron in alumina reinforced iron matrix composites. In this work, the active elements (Ti …

The joining of aluminum using a metal of pure Sn as an interlayer or solder was investigated
by reactive air soldering and vacuum diffusion bonding. The interfacial structure and …

Corrosion prevention is an important issue in thermal energy storage. The poor bonding
strength between the ceramic coatings and substrates in these energy storage devices …

Ti is an important active element in Ag-based and Sn-based filler metals to join α-Al 2 O 3.
Therefore, the bonding mechanism of Ti and Al 2 O 3 was studied by using first principle …

Based on the first principles calculations, the effect of Mo alloying on the mechanical
properties of W-Mo alloys was investigated. First of all, we calculated the lattice constants …