We use first-principles method for a comprehensive investigation of structural, elastic,
electronic, Mulliken atomic population based bonding, phonon, thermodynamic and optical …

Abstract Al–Zn–Mg–Cu–Zr aluminum alloys have shown promise as materials for drill pipes;
however, their application temperature is limited to below 120° C. This study investigates the …

The mechanical properties, thermal properties, electronic structures, and optical properties
of the defect perovskites Cs2SnX6 (X= Cl, Br, I) were investigated by first-principles …

The structural, optical, electronic, and transport properties of A2AgMoBr6 (A= K, Rb, Cs)
have been examined using first-principles calculations in the present study. The measured …

Micro-alloying effects of Mn and/or Zr on the microstructure evolution of the ageing
precipitates of Al-11.5 Si–4Cu alloy (in wt.%) were investigated by TEM observation. The …

We performed first-principle calculations based on density functional theory to investigate
structural, electronic, optical, vibrational, and thermodynamic properties of the dopamine …

In this study, we optimized structures and calculated the elastic, thermal and electronic
properties of the intermetallics generated at the interface of the Al-Cu composite material …

By combining thermodynamic calculations with experimental results, the intermetallics
present in the Al-6.1 Zn-2.3 Mg-1.7 Cu-0.15 Zr-0.3 Nd alloy during both casting and …

The Cs2SnX4 (X= Cl, Br, and I) halide perovskites are currently emerging as a new family of
2D materials and promising candidates for photovoltaic and optoelectronic devices. Herein …

The aluminum-based intermetallic compounds AlZr3, AlCu3 and AlCu2Zr are studied for
elastic and mechanical properties by a DFT embodied in WIEN2k code with Generalized …