Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable or unstable, when interacting with the surroundings. In this overview …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, developing and optimizing material properties. Methods based on the principles …

First-principle calculations, especially by the density functional theory (DFT), is used to study
the structure and properties of oxygen/metal interfaces. Adsorption of oxygen molecules or …

First-principles calculations based on density functional theory have been used to calculate
the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying …

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 …

A vast number of materials properties and phenomena are regulated by diffusion. However,
diffusion coefficients from experiments and calculations are far from complete. Here, we …

A ReaxFF reactive force field was developed for the nickel–oxygen system. The quantum
mechanical (QM) data used to derive the force field parameters included the equations of …

Hydrogen embrittlement (HE) is a well-known material phenomenon that causes significant
loss in the mechanical strength of structural iron and often leads to catastrophic failures. In …

High temperature oxidation behaviours of γ′-strengthened Co-based superalloys with
various Ni additions were investigated at both 800° C and 900° C. The results show that the …