Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation
The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist ther...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
University of Belgrade, Technical Faculty, Bor
2012-01-01
|
| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2012/1450-53391200017T.pdf |
| _version_ | 1826841177159106560 |
|---|---|
| author | Tang C. Zhou P. Zhao D.D. Yuan X.M. Tang Y. Wang P.S. Hu B. Du Y. Xu H.H. |
| author_facet | Tang C. Zhou P. Zhao D.D. Yuan X.M. Tang Y. Wang P.S. Hu B. Du Y. Xu H.H. |
| author_sort | Tang C. |
| collection | DOAJ |
| description | The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively. |
| first_indexed | 2024-12-20T13:38:08Z |
| format | Article |
| id | doaj.art-88ab988ad5de4d51a41d8db32307373d |
| institution | Directory Open Access Journal |
| issn | 1450-5339 |
| language | English |
| last_indexed | 2025-02-16T12:55:46Z |
| publishDate | 2012-01-01 |
| publisher | University of Belgrade, Technical Faculty, Bor |
| record_format | Article |
| series | Journal of Mining and Metallurgy. Section B: Metallurgy |
| spelling | doaj.art-88ab988ad5de4d51a41d8db32307373d2025-02-02T19:00:28ZengUniversity of Belgrade, Technical Faculty, BorJournal of Mining and Metallurgy. Section B: Metallurgy1450-53392012-01-0148112313010.2298/JMMB110909017TThermodynamic modeling of the Sc-Zn system coupled with first-principles calculationTang C.Zhou P.Zhao D.D.Yuan X.M.Tang Y.Wang P.S.Hu B.Du Y.Xu H.H.The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.http://www.doiserbia.nb.rs/img/doi/1450-5339/2012/1450-53391200017T.pdfSc-Zn systemthermodynamic calculationfirst-principles calculationCALPHAD |
| spellingShingle | Tang C. Zhou P. Zhao D.D. Yuan X.M. Tang Y. Wang P.S. Hu B. Du Y. Xu H.H. Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation Journal of Mining and Metallurgy. Section B: Metallurgy Sc-Zn system thermodynamic calculation first-principles calculation CALPHAD |
| title | Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation |
| title_full | Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation |
| title_fullStr | Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation |
| title_full_unstemmed | Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation |
| title_short | Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation |
| title_sort | thermodynamic modeling of the sc zn system coupled with first principles calculation |
| topic | Sc-Zn system thermodynamic calculation first-principles calculation CALPHAD |
| url | http://www.doiserbia.nb.rs/img/doi/1450-5339/2012/1450-53391200017T.pdf |
| work_keys_str_mv | AT tangc thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation AT zhoup thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation AT zhaodd thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation AT yuanxm thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation AT tangy thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation AT wangps thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation AT hub thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation AT duy thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation AT xuhh thermodynamicmodelingofthescznsystemcoupledwithfirstprinciplescalculation |