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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
刊名JOURNAL OF PHYSICS D-APPLIED PHYSICS
2007-12-07
DOI10.1088/0022-3727/40/23/052
40期:23页:7584-7592
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Applied
研究领域[WOS]Physics
关键词[WOS]RARE-EARTH ALLOYS ; RESISTANT MAGNESIUM ALLOYS ; MOLECULAR-DYNAMICS ; SYSTEM ; CHEMISTRY ; ENERGY ; GD
英文摘要The 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.
语种英语
WOS记录号WOS:000251797900062
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被引频次:24[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140535
专题中国科学院大连化学物理研究所
作者单位1.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
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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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