Calculation of solubility in titanium alloys from first-principles
| Autor: | Chepulskii, Roman V., Curtarolo, Stefano |
|---|---|
| Rok vydání: | 2009 |
| Předmět: | |
| Zdroj: | Acta Mater.57:5314-5323,2009 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1016/j.actamat.2009.07.037 |
| Popis: | We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple Arrhenius-type temperature dependence determined by a {\it "low-solubility formation enthalpy"}. This quantity, directly obtainable from first-principle calculations, is defined as the composition derivative of the compound formation enthalpy with respect to nearby ground states. We apply the framework and calculate the solubility of the A specie in A-Ti alloys (A=Ag,Au,Cd,Co,Cr,Ir,W,Zn). In addition to determining unknown low-temperature ground states for the eight alloys, we find qualitative agreements with solubility experimental results. The presented formalism, correct in the low-solubility limit, should be considered as an appropriate starting point for determining if more computationally expensive formalisms are otherwise needed. Comment: 10 pages, 12 figures |
| Databáze: | arXiv |
| Externí odkaz: |
|