Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
نویسندگان
چکیده
منابع مشابه
Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. The evaluation of reaction energies between solids using density functional theory (DFT) is of practical importance...
متن کاملthe effect of functional/notional approach on the proficiency level of efl learners and its evaluation through functional test
in fact, this study focused on the following questions: 1. is there any difference between the effect of functional/notional approach and the structural approaches to language teaching on the proficiency test of efl learners? 2. can a rather innovative language test referred to as "functional test" ge devised so so to measure the proficiency test of efl learners, and thus be as much reliable an...
15 صفحه اولPHASE STABILITY AND CONDUCTIVITY OF δ-Bi2O3 WITH MIXTURE OF YTTRIUM AND YTTERBIUM OXIDES
In this research Bi2O3 was doped with mixtures of 8, 10, 12 and 18 mol % of Y2O3 and Yb2O3 to stabilizing the δ-Bi2O3 phase using solid state reaction technique. Experimental samples were fabricated by isostatic pressing and sintering at 850 °C for 24 h. X-ray diffraction analysis detected cubic phase (δ-Bi2O3) as the sole stable crystalline phase in samples including 12 and 18 mol % of Y2O3 an...
متن کاملComplementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations
Estimation of structure stability is an essential issue in materials design and synthesis. Global instability index (GII) based on bond-valence method is applied as a simple indication, while density functional theory calculation is adopted for accurate evaluation of formation energy. We compare the GII and total energy of typical ABO3-type perovskite oxides and rationalize their relationship, ...
متن کاملskopos theory and translating strategies of csis in translaed literary texts from english into persian
abstract translation has become a cultural act which plays a significant role in human life. with the emergence of functional translation theories, and skopos theory in particular, translation has been considered as a purposeful, interpersonal and intercultural activity which is produced for particular recipients and directed by a specific purpose. this purpose determines the translatio...
15 صفحه اولذخیره 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: Physical Review B
سال: 2012
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.85.155208