The ab initio density functional theory is used to calculate the lattice constants, total energy and bulk modulus of binary hexagonal close packed (hcp) and face-centered cubic (fcc) ZrN, AlN and ternary Zr 1Àx Al x N phases. The calculated results are supported by previously reported experimental a
Phase stabilities and decomposition mechanism in the Zr–Si–N system studied by combined ab initio DFT and thermodynamic calculation
✍ Scribed by S.H. Sheng; R.F. Zhang; S. Veprek
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 975 KB
- Volume
- 59
- Category
- Article
- ISSN
- 1359-6454
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The total energies and lattice constants of binary hcp-and fcc-TiN, AlN and ternary Ti 0.5 Al 0.5 N phases are calculated by ab initio method using the Vienna ab initio simulation package (VASP). The values of total energies are then used to calculate the lattice stabilities of binary hcp-and fcc-Ti
The ab initio density functional theory (DFT) has been used to calculate the properties of binary face-centered cubic (fcc)(NaCl)-and fcc (ZnS)-TiN and BN, hexagonal-close-packed (hcp)-TiB 2 , and ternary Ti 1Àx B x N and TiB x N 1Àx solution phases. In order to study the stability of the ternary fc