Complex materials are composed of basic units which invariably interact with anharmonic
potentials. It is well known that the dynamics of systems with anharmonic interaction are …

Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …

Despite its inherent constraints which hindered significant improvement in the process
catalytically, the oxidative coupling of methane (OCM) remains an indispensable …

The temperature dependent conductivity of yttria stabilized zirconia (YSZ) exhibits a bending
in Arrhenius' plots which is frequently discussed in terms of free and associated oxygen …

We present the mechanism and the extent of increase in the oxygen anion diffusivity in
Y2O3 stabilized ZrO2 (YSZ) under biaxial lattice strain. The oxygen vacancy migration paths …

Atomically-thin Janus heterojunctions exhibit extraordinary electronic and optoelectronic
properties, mainly due to their intrinsic built-in electric field. However, current investigations …

The defect structure and ionic diffusion processes within the anion-deficient, fluorite
structured system Ce1–x Y x O2–x/2 have been investigated at high temperatures (873 K …

In this paper, we present a strategy to use interfacial strain in multilayer heterostructures to
tune their resistive response and ionic transport as active component in an oxide-based …

Activation of fuel molecules (H2, CH4, CO) at the anode triple phase boundary (TPB) of a
solid oxide fuel cell, modeled by a Ni (nickel)/YSZ (yttria-stabilized zirconia)/fuel interface is …

We performed atomistic simulations of yttria-stabilized zirconia (YSZ) and gadolinia-doped
ceria (GDC) to study the segregation of point defects near (100) surfaces. A hybrid Monte …