The structural stability and mechanical properties of high-temperature materials are
markedly influenced by the point defect. Although IrAl compound is a promising thermal …

A comparative single-crystal X-ray diffraction structure analysis of the family of Al–Cu–Me
(Me= Co, Rh and Ir) decagonal quasicrystals is presented. In contrast to decagonal Al–Cu …

Density functional calculations were performed for a cubic quasicrystalline approximant in
the Al–Cu–Ir system. A semimetallic band structure was developed and analyzed on the …

Using first-principles density functional theory approach, we systematically investigate the
formation enthalpy, mechanical stability, elastic modulus, brittle or ductile behavior and …

We have attempted to improve the thermoelectric performance of an Al–Si–Ru
semiconducting approximant through optimizing the carrier concentration. The effects of Cu …

IrAl3 coating is a promising advanced functional material. However, the crystal structure and
relevant properties of IrAl3 remain controversy. Here, we apply the first-principles …

The thermoelectric properties of a cubic quasicrystalline approximant in the Al–Cu–Ir system
were investigated experimentally and theoretically. A homogeneous sample with no …

There remain 21 systems (out of over 3500 possible combinations of the elements) in which
the existence of the simple binary equiatomic phases AB has not been established …

The structure of the intermetallic phase cF244-Al63. 3Cu12. 3Ir24. 4, a superstructure of a
1/0-approximant to an icosahedral quasicrystal, was determined by single-crystal X-ray …

The standard approach applies the Gaussian distribution function to estimate atomic
displacements due to thermal vibrations in periodic and aperiodic systems, which is used in …