First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner
Systematic first-principles calculations of the single crystal elastic stiffness constants (cij’s) and the polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young’s modulus (E) have been performed for series binary and ternary Al compounds at 0 K. In addition, the...
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| Format: | Article |
| Language: | English |
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University of Belgrade, Technical Faculty, Bor
2017-01-01
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| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
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| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2017/1450-53391600031W.pdf |
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| author | Wang J. Du Y. Tao X. Ouyang Y. Zhang L. Chen Q. Engström A. |
| author_facet | Wang J. Du Y. Tao X. Ouyang Y. Zhang L. Chen Q. Engström A. |
| author_sort | Wang J. |
| collection | DOAJ |
| description | Systematic first-principles calculations of the single crystal elastic
stiffness constants (cij’s) and the polycrystalline aggregates including bulk
modulus (B), shear modulus (G), Young’s modulus (E) have been performed for
series binary and ternary Al compounds at 0 K. In addition, the
temperature-dependent elastic properties for some technologically important
phases are calculated. The cij’s are calculated by means of an efficient
strain-stress method. Phonon density of states or Debye model is employed to
calculate the linear thermal expansion, which is then used to calculate the
temperature dependence of elastic properties. The calculated
temperature-dependent elastic properties are compiled in the format of
CALPHAD (CALculation of PHAse Diagram) type formula. The presently computed
elastic properties for Al compounds are needed for simulation of
microstructure evolution of commercial Al alloys during series of processing
route. |
| format | Article |
| id | doaj-art-a428cc7979994bdda4a2119a4fd3be82 |
| institution | Kabale University |
| issn | 1450-5339 2217-7175 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | University of Belgrade, Technical Faculty, Bor |
| record_format | Article |
| series | Journal of Mining and Metallurgy. Section B: Metallurgy |
| spelling | doaj-art-a428cc7979994bdda4a2119a4fd3be822025-02-02T13:59:51ZengUniversity of Belgrade, Technical Faculty, BorJournal of Mining and Metallurgy. Section B: Metallurgy1450-53392217-71752017-01-015311710.2298/JMMB160304031W1450-53391600031WFirst-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich cornerWang J.0Du Y.1Tao X.2Ouyang Y.3Zhang L.4Chen Q.5Engström A.6Central South University, State Key Lab of Powder Metallurgy, Changsha, ChinaCentral South University, State Key Lab of Powder Metallurgy, Changsha, ChinaGuangxi University, College of Physical Science and Technology, Nanning, ChinaGuangxi University, College of Physical Science and Technology, Nanning, ChinaCentral South University, State Key Lab of Powder Metallurgy, Changsha, ChinaThermo-Calc Software AB, Stockholm, SwedenThermo-Calc Software AB, Stockholm, SwedenSystematic first-principles calculations of the single crystal elastic stiffness constants (cij’s) and the polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young’s modulus (E) have been performed for series binary and ternary Al compounds at 0 K. In addition, the temperature-dependent elastic properties for some technologically important phases are calculated. The cij’s are calculated by means of an efficient strain-stress method. Phonon density of states or Debye model is employed to calculate the linear thermal expansion, which is then used to calculate the temperature dependence of elastic properties. The calculated temperature-dependent elastic properties are compiled in the format of CALPHAD (CALculation of PHAse Diagram) type formula. The presently computed elastic properties for Al compounds are needed for simulation of microstructure evolution of commercial Al alloys during series of processing route.http://www.doiserbia.nb.rs/img/doi/1450-5339/2017/1450-53391600031W.pdfAl alloyselasticityfirst-principlesCALPHAD-type database |
| spellingShingle | Wang J. Du Y. Tao X. Ouyang Y. Zhang L. Chen Q. Engström A. First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner Journal of Mining and Metallurgy. Section B: Metallurgy Al alloys elasticity first-principles CALPHAD-type database |
| title | First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner |
| title_full | First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner |
| title_fullStr | First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner |
| title_full_unstemmed | First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner |
| title_short | First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner |
| title_sort | first principles generated mechanical property database for multi component al alloys focusing on al rich corner |
| topic | Al alloys elasticity first-principles CALPHAD-type database |
| url | http://www.doiserbia.nb.rs/img/doi/1450-5339/2017/1450-53391600031W.pdf |
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