Ab Initio Calculations of Ordered Intermetallic Phase Equilibria
نویسندگان
چکیده
منابع مشابه
Ab initio study of phase equilibria in TiC(x).
The phase diagram for the vacancy-ordered structures in the substoichiometric TiC(x) (x = 0.5-1.0) has been established from Monte Carlo simulations with the long-range pair and multisite effective interactions obtained from ab initio calculations. Three ordered superstructures of vacancies (Ti(2)C, Ti(3)C(2), and Ti(6)C(5)) are found to be ground state configurations. Their stability has been ...
متن کاملpKa predictions of some aniline derivatives by ab initio calculations
: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...
متن کاملAb-initio calculations of Structural and Electronic Properties of REHg (RE = Ho and Er) intermetallic compounds
Spin polarized ab-initio calculations have been carried out to study the structural and electronic properties of REHg (RE = Ho and Er) intermetallic compounds in B2 crystal structure. The calculations have been performed by using both generalized gradient approximation (GGA) and local spin density approximation (LSDA). The calculated values of lattice constant (a0) for these compounds with GGA ...
متن کاملAn Ab initio and chemical shielding tensors calculations for Nucleotide 5’-Monophosphates in the Gas phase
Structural and magnetic properties of purine and pyrimidine nucleotides (CMP, UMP, dTMP, AMP, GMP, IMP) were studied at different levels of ab initio molecular orbital theory. These calculations were performed at the hartree-fock level and density functional B3LYP methods. Geometries were fully optimized by following Cs symmetry restrictions. The standard 6-31G** basis set which includes polari...
متن کاملUniaxial Phase Transition in Si: Ab initio Calculations
Based on a previously proposed thermodynamic analysis[1], we study the relative stabilities of five Si phases under unaxial compression using ab initio methods. The five phases are diamond, βSn, simple-hexagonal (sh), simple-cubic, and hcp structures. The possible phase-transition patterns were investigated by considering the phase transitions between any two chosen phases of the five phases. B...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: MRS Proceedings
سال: 1988
ISSN: 0272-9172,1946-4274
DOI: 10.1557/proc-133-3