The effect of Mo and chemical disorder on chemical, mechanical and dynamical phase
stability of β (bcc)/β o (B2)-TiAl is studied using Density Functional Theory. The ordered β o …

We present an ab initio and atomistic study of the stress-strain response and elastic stability
of the ordered Fe 3 Al compound with the D0 3 structure and a disordered Fe-Al solid …

Ti–Fe alloys covering a broad range of Ti concentrations are studied using quantum-
mechanical calculations. Employing density functional theory, we correctly reproduce …

Despite the fast development of computational material modeling, the theoretical description
of macroscopic elastic properties of textured polycrystalline aggregates starting from basic …

The structure of orthorhombic martensitic phase (α ″) has been investigated using first
principles density functional theory (DFT) within generalized gradient approximation (GGA) …

Additive manufacturing, known as “3D printing”, is a set of manufacturing technologies that
can build parts with complex geometries in a process by adding layers of powder material …

SmCoO 3 is a perovskite material that has gained attention as a potential substitute for La 1−
x Sr x MnO 3− d as a solid oxide fuel cell cathode. However, a number of properties have …

Modern materials science increasingly advances via a knowledge‐based development
rather than a trial‐and‐error procedure. Gathering large amounts of data and getting deep …

Heterogeneous catalysis is a key pillar of the global industrial chemical and petrochemical
sector, and 85% of all chemical products are produced with at least one catalytic step …

This paper investigates the coupled axial-radial (CAR) vibration of single-walled carbon
nanotubes (SWCNTs) based on doublet mechanics (DM) with a scale parameter. Two …