1ST-PRINCIPLE CALCULATIONS OF SOLID SOLUBILITY OF TITANIUM IN ALUMINUM-ALLOYS

Authors
TSENG WT STARK JP
Citation
Wt. Tseng et Jp. Stark, 1ST-PRINCIPLE CALCULATIONS OF SOLID SOLUBILITY OF TITANIUM IN ALUMINUM-ALLOYS, Philosophical magazine. B. Physics of condensed matter. Structural, electronic, optical and magnetic properties, 70(4), 1994, pp. 919-926
Citations number
23
Categorie Soggetti
Physics, Applied
Journal title
Philosophical magazine. B. Physics of condensed matter. Structural, electronic, optical and magnetic properties → ACNP
ISSN journal
09586644
Volume
70
Issue
4
Year of publication
1994
Pages
919 - 926
Database
ISI
SICI code
0958-6644(1994)70:4<919:1COSSO>2.0.ZU;2-2
Abstract
Solid solubility of titanium in Al alloys with respect to D0(22) Al3Ti ordered compound is calculated by the linear muffin-tin orbitals meth od in conjunction with the cluster variation method with a restricted isothermal isobaric partition function scheme. The contribution of vib rational entropy to total energy is considered by incorporating the De bye-Gruneisen analysis in the results of band calculations. The result ing Al solvus line shows fair agreement with experiment. In addition, the solvus line exhibits a linear dependence on hydrostatic pressure. The solubility of Ti in the Al alloy decreases 11% for every 10 kbar o f compressive stress