32 KB256 KB24 KB200020242013Cheng, RongWu, Xiao-Yuštevilka:1letnik:47str. 65-69ISSN:1580-2949COBISSID:960170URN:URN:NBN:SI:doc-MZ8SYQSQenInštitut za kovinske materiale in tehnologijeMateriali in tehnologijealuminijeve zlitinealuminium alloybakrove zlitinelegiranjeStructural stability and electronic properties of AlCu3, AlCu2Zr in AlZr3| Stabilnost strukture in elektronske lastnosti AlCu3, AlCu2Zr in AlZr3|First-principles calculations were performed to study the alloying stability and electronic structure of the Al-based intermetallic compounds AlCusub3, AlCusub{2}Zr and AlZrsub3. The results show that the lattice parameters obtained after the full relaxation of the crystalline cells are consistent with the experimental data, and these intermetallics have a strong alloying ability and structural stability due to their negative formation energies and their cohesive energies. A further analysis revealed that the single-crystal elastic constants at zero-pressure satisfy the requirements for the mechanical stability of cubic crystals. The calculations on Poisson's ratio show that AlCusub3 is much more anisotropic than the other two intermetallics. In addition, calculations on the densities of states indicate that the valence bonds of these intermetallics are attributed to the valence electrons of Cu 3d states for the AlCusub3, Cu 3d and Zr 4d states for AlCusub2Zr, and Al 3s, Zr 5s and 4d states for AlZrsub3, respectively. In particular, the electronic structure of the AlZrsub3 shows the strongest hybridizationNarejeni so bili prvi načelni izračuni stabilnosti legiranja in elektronske strukture aluminijevih intermetalnih zlitin (AlCuspodaj3, AlCuspodaj{2}Zr in AlZrspodaj3). Rezultati kažejo, da se mrežni parametri po polni relaksaciji kristalnih celic ujemajo z eksperimentalnimi podatki in da imajo te intermetalne zlitine veliko sposobnost legiranja ter stabilno strukturo zaradi negativne tvorbene energije in kohezivnih energij. Nadaljnje analize so pokazale, da elastična konstanta monokristala pri ničelnem tlaku ustreza zahtevam mehanske stabilnosti kubičnega kristala. Izračun Poissonovega količnika pokaže, da je AlCuspodaj3 bolj anizotropen kot drugi dve intermetalni zlitini. Dodatno izračun gostote stanj pokaže, da so valenčne vezi teh treh intermetalnih zlitin vezane na valenčne elektrone Cu 3d-stanja za AlCuspodaj3, Cu 3d in Zr 4d- stanja za AlCuspodaj{2}Zr, ter Al 3s, Zr 5s in 4d-stanja za AlZrspodaj3, posebno elektronska struktura AlZrspodaj3 pa kaže najmočnejšo hibridizacijoTEXTznanstveno časopisjejournalsSlovenian National E-content AggregatorNational and University Library of SloveniaInštitut za kovinske materiale in tehnologije