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.
马容, 张兆春, 郭海波, 谢耀平. 锂氦在钨中的行为及其对钨力学和热力学性质影响的第一性原理研究[J]. 材料导报, 2019, 33(24): 4164-4169.
MA Rong, ZHANG Zhaochun, GUO Haibo, XIE Yaoping. Behaviors of Lithium and Helium in Tungsten and Their Influences on Mechanical and Thermodynamic Properties of Tungsten: First-Principles Applications. Materials Reports, 2019, 33(24): 4164-4169.
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2019, Vol. 33 
