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Thermodynamic properties and elastic constants of Nd–Mg intermetallics: a molecular dynamics study

  • Yurong Wu and Wangyu Hu
Published/Copyright: June 11, 2013
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 99 Issue 1

Abstract

The thermal properties and elastic constants of Nd – Mg ordered intermetallic alloys are studied using molecular dynamics simulations. The calculated results are in good agreement with the available experimental data and the first-principles data at various temperatures. The calculated elastic constants decrease as the temperature increases, which indicates that thermal softening occurs. Furthermore, the thermal volume expansion values of NdMg, NdMg2, NdMg3, Nd5Mg41 and NdMg12 are 7.26 × 10−5, 7.96 × 10−5, 7.54 × 10−5, 8.29 × 10−5, and 8.02 × 10−5 K−1, respectively, at 298 K. The results indicate that among those intermediate phases, the interatomic force of NdMg is the strongest, and the melting point of the phase is the highest, which is also proved by bulk modulus. In addition, the heat capacities of NdMg, NdMg2, NdMg3, Nd5Mg41 and NdMg12 are 23.46, 23.32, 23.48, 23.38 and 23.40 J mol−1 K−1, respectively, at 298 K.

Keywords: Thermodynamic properties; Elastic properties; Molecular dynamics; Intermetallics; Embedded atom method
* Correspondence address, Prof. Wangyu Hu, Department of Applied Physics, Hunan University, Changsha 410082, China, Tel.: +86 731 882 3971, Fax: +86 731 882 3971, E-mail:

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Received: 2006-11-29
Accepted: 2007-9-7
Published Online: 2013-06-11
Published in Print: 2008-01-01

© 2008, Carl Hanser Verlag, München

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https://doi.org/10.3139/146.101609
Keywords for this article
Thermodynamic properties; Elastic properties; Molecular dynamics; Intermetallics; Embedded atom method

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. Prof. Dr.-Ing. habil. Dr.-Ing. E. h. Werner Schatt zum 85. Geburtstag
  5. Basic
  6. In-situ reaction synthesis and decomposition of Ta2AlC
  7. A new theoretical equation for temperature dependent self-diffusion coefficients of pure liquid metals
  8. Thermodynamic characterization of liquid alloys with demixing tendency: Bi–Ga
  9. Space charge effects in confined ceramic systems
  10. Solute transport and phase composition in an Al–Mg–Si alloy solidified under conditions of forced flow
  11. Evidence of α → ω phase transition in titanium after high pressure torsion
  12. Thermodynamic properties and elastic constants of Nd–Mg intermetallics: a molecular dynamics study
  13. Microstructure, texture and mechanical properties of the magnesium alloy AZ31 processed by ECAP
  14. Applied
  15. Effect of solidification microstructure and Ca additions on creep strength of magnesium alloy AZ91 processed by Thixomolding
  16. Magnetic hardening mechanism of PrCo5-based ribbons with C addition prepared by melt spinning
  17. Studies on the exchange and dipolar couplings in Nd2Fe14B/α-Fe
  18. Microstructural characteristics and elevated temperature wear of Ti-11Si-16Al alloy
  19. Nickel coating on some organic and carbon fibres by chemical plating
  20. Wear and corrosion properties of nanocrystalline coatings on stainless steel produced by plasma electrolytic nitrocarburizing
  21. The characterisation of microstructural changes in rapidly solidified Al–Fe alloys through measurement of their electrical resistance
  22. Solid inclusion cakes formed during pressure filtration tests of liquid aluminum alloys
  23. Performance of Ni/YSZ cermet cathode prepared by mechanical alloying for high temperature electrolysis of water vapor (steam): effect of anode and cathode thicknesses on the efficiency of hydrogen production
  24. Review
  25. Practical aspects and implications of interfaces in glass-ceramics: a review
  26. Notifications
  27. DGM News
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