New MAX Phase Compound Mo₂TiAlC₂: First-principles Study

New insight into the helium-induced damage in MAX phase Ti3AlC2 by first-principles studies.

In the present work, the behavior of He in the MAX phase Ti3AlC2 material is investigated using first-principle methods. It is found that, according to the predicted formation energies, a single He atom favors residing near the Al plane in Ti3AlC2. The results also show that Al vacancies are better able to trap He atoms than either Ti or C vacancies. The formation energies for the secondary vac...

First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

First-principles study of phase transitions in KNO3.

We report a first-principles simulation study of phase transitions in KNO3, using our recently developed method for treating ionic molecular solids. With the interionic potentials calculated from ab initio electron charge densities of the ions, our structural static relaxation gave close fits to both the normal room-temperature (α-phase) and the ferroelectric (γ-phase) structures. Our supercell...

First-principles study on doping and phase stability of HfO2

Choong-Ki Lee,1 Eunae Cho,1 Hyo-Sug Lee,2 Cheol Seong Hwang,3 and Seungwu Han1,* 1Department of Physics, Ewha Womans University, Seoul 120-750, Korea 2Samsung Advanced Institute of Technology, Suwon 400-600, Korea 3Department of Materials Science and Engineering and Inter-University Semiconductor Research Center, Seoul National University, Seoul 151-742, Korea Received 11 March 2008; published ...

Stability trends of MAX phases from first principles