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Elastic constants and thermodynamic properties of Mg-Pr, Mg-Dy, Mg-Y intermetallics with atomistic simulations
Wu, Yurong1; Hu, Wangyu1; Sun, Lixian2
Source PublicationJOURNAL OF PHYSICS D-APPLIED PHYSICS
2007-12-07
DOI10.1088/0022-3727/40/23/052
Volume40Issue:23Pages:7584-7592
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Applied
WOS Research AreaPhysics
WOS KeywordRARE-EARTH ALLOYS ; RESISTANT MAGNESIUM ALLOYS ; MOLECULAR-DYNAMICS ; SYSTEM ; CHEMISTRY ; ENERGY ; GD
AbstractThe temperature dependence of elastic constants and thermodynamic properties of light rare earth ( RE) Mg-Pr, heavy RE Mg-Dy and Mg-Y intermetallics are studied using the modified analytic embedded atom method. The present calculations are generally in agreement with the experimental data and other theoretical results. The bulk moduli of Mg-Pr alloys are smaller than that of Mg-Dy and Mg-Y alloys, which explains why the mechanical properties of Mg-based alloys can be further improved by the addition of heavy RE metals experimentally. Furthermore, heat capacity, vibrational free energy and vibrational entropy of Mg-Pr, Mg-Dy and Mg-Y alloys are calculated in the harmonic approximation, using the vibrational density of states (VDOS) obtained from Born-von Karman theory. The partial VDOS indicates that the VDOS originates from RE atoms at low frequency and from Mg atoms at high frequency and the contribution of RE atoms is dominant in frequency since they are heavier than Mg atoms.
Language英语
WOS IDWOS:000251797900062
Citation statistics
Cited Times:26[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140535
Collection中国科学院大连化学物理研究所
Affiliation1.Hunan Univ, Dept Appl Phys, Changsha 410082, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Mat Thermochem Lab, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Wu, Yurong,Hu, Wangyu,Sun, Lixian. Elastic constants and thermodynamic properties of Mg-Pr, Mg-Dy, Mg-Y intermetallics with atomistic simulations[J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS,2007,40(23):7584-7592.
APA Wu, Yurong,Hu, Wangyu,&Sun, Lixian.(2007).Elastic constants and thermodynamic properties of Mg-Pr, Mg-Dy, Mg-Y intermetallics with atomistic simulations.JOURNAL OF PHYSICS D-APPLIED PHYSICS,40(23),7584-7592.
MLA Wu, Yurong,et al."Elastic constants and thermodynamic properties of Mg-Pr, Mg-Dy, Mg-Y intermetallics with atomistic simulations".JOURNAL OF PHYSICS D-APPLIED PHYSICS 40.23(2007):7584-7592.
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