METALS AND METAL MATRIX COMPOSITES |
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Behaviors of Lithium and Helium in Tungsten and Their Influences on Mechanical and Thermodynamic Properties of Tungsten: First-Principles Applications |
MA Rong, ZHANG Zhaochun, GUO Haibo, XIE Yaoping
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School of Materials Science and Engineering, Shanghai University, Shanghai 200444 |
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Abstract In order to evaluate the effects of Li-coated process on the working performance of first-wall material, tungsten, first-principles calculations were performed to investigate the behaviors of lithium and helium impurity atoms in tungsten and their influences on the mechanical and thermodynamic properties of tungsten. The results show that an isolated lithium atom tends to occupy a substitutional site in tungsten, and there exist strong binding energies between the substitutional Li atom and the neighboring interstitial He atoms or Li atoms. From the results obtained in the calculations of bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and Cauchy pressure, it is found that the presence of polyatomic lithium or helium aggregates gives rise to the reduction in mechanical strength and ductility improvement of tungsten. The calculated results of the thermodynamic properties on the basis of the quasi-harmonic Debye model indicates that the Gibbs free energy, heat capacity at constant volume and entropy of tungsten containing the polyatomic lithium or helium aggregates are changed in comparison with pure tungsten. The polyatomic lithium or helium aggregates could have a certain level of impact on the temperature distribution and impurity concentration etc. in tungsten.
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Published: 28 October 2019
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About author:: Rong Ma, graduate student, major in materials phy-sics and chemistry, School of Materials Science and Engineering, Shanghai University. Research field: computational material physics and chemistry;Zhaochun Zhang, associate professor of materials scie-nce and engineering at Shanghai University, received his Ph. D. in 1998 under prof. Ruiwu Peng at Shanghai Institute of Metallurgy Research, Chinese Academy of Sciences. His current research interests are the pre-paration and study of metal and semiconductor nanoparticles and use of experimental methods for better understanding of the properties of physical chemistry, and design of the low dimensional carbon materials on the basis of ab initio theory. |
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