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Register a new userRetention and Recycling of Deuterium in Liquid Lithium-Tin Slab Studied by First-Principles Molecular Dynamics
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Understanding the retention and recycling of hydrogen isotopes in liquid metal plasma-facing materials such as liquid Li, Sn, and Li-Sn are of fundamental importance in designing magnetically confined fusion reactors. We perform first-principles molecules dynamics simulations of liquid Li-Sn slab with inserted D atoms to provide microscopic insights into the interactions of D with Li-Sn liquid metal. We observe evaporation of D$_2$ and LiD molecules out of the Li-Sn slabs. With detailed analysis, we unveil a cooperative process of forming D$_2$ molecules in liquid Li-Sn, where Li atoms act as catalytic centers to trap a D atom before another D comes nearby to form a molecule, and the surplus charges are transferred from D$_2$ to nearby Sn atoms. Furthermore, we predict a temperature window in which D$_2$ molecules can escape to vacuum, while LiD molecules cannot. The above findings deepen our understanding of interactions between hydrogen isotopes and Li-Sn liquid metal.
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We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with the reported experimental data. Further, volume dependence of phonon dispersion relation has been calculated, which indicates softening of zone boundary transverse acoustic phonon mode along [110] at volume corresponding to the superionic transition in Li2O. The instability of phonon mode could be a precursor leading to the dynamical disorder of the lithium sub lattice. Empirical potential model calculations have been carried out to deduce the probable direction of lithium diffusion by constructing a super cell consisting of 12000 atoms. The barrier energy for lithium ion diffusion from one lattice site to another at ambient and elevated temperature has been computed. Barrier energy considerations along various symmetry directions indicate that [001] is the most favourable direction for lithium diffusion in the fast ion phase. This result corroborates our observation of dynamical instability in the transverse mode along (110) wave vector. Using molecular dynamics simulations we have studied the temperature variation of elastic constants, which are important to the high-temperature stability of lithium oxide.
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the ideal tensile and shear strengths of Cu/TiN and Al/TiN interfaces are calculated. While there is a strong orientation relation (OR) preference for Al/TiN interface, there is no OR preference for Cu/TiN interface. Both the ideal tensile and shear strengths of Cu/TiN interfaces are lower than those of bulk Cu and TiN, suggesting such interfaces are weaker than their bulk components. By comparison, the ideal strengths of Al/TiN interface are comparable to the constituents in the bulk form. Such contrasting interfaces can be a test-bed for studying the role of interfaces in determining the mechanical behavior of the nanolayered structures.
Deuterium(D) retention behavior in tungsten(W) exposed to deuterium plasma and gas was studied by means of thermal desorption spectroscopy (TDS): deuterium plasma exposure in which W was exposed to D plamsa with 35 eV/D at 393 K to the fluence of 3.8E24 D/m2; D2 gas charging in which W was exposed to D2 gas of 500 kPa at 773 K for 4 hours. TDS shows that the total D retention in plasma exposure W is 1.00E22 D/m2, one order of magnitude higher than that of gas charging W; however, the D2 desorption peak of gas charging W is 952 K, much higher than 691 K of plasma exposure W. The detrapping energies of deuterium were determined experimentally from the measured peak temperatures at different heating rates and were found to be 2.17 eV for gas charging W and 1.04 eV for plasma exposure W, respectively.
A method for carrying out semiclassical initial value representation calculations using first-principles molecular dynamics (FP-SC-IVR) is presented. This method can extract the full vibrational power spectrum of carbon dioxide from a single trajectory providing numerical results that agree with experiment even for Fermi resonant states. The computational demands of the method are comparable to those of classical single-trajectory calculations, while describing uniquely quantum features such as the zero-point energy and Fermi resonances. By propagating the nuclear degrees of freedom using first-principles Born-Oppenheimer molecular dynamics, the stability of the method presented is improved considerably when compared to dynamics carried out using fitted potential energy surfaces and numerical derivatives.
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a realistic interaction potential is applied. Our simulation results of diffusion coefficients show an excellent agreement with experiments. We also demonstrate that our system obeys the famous Stokes-Einstein relation at least down to 1400 K, while a decoupling between relaxation and viscosity takes place at a higher temperature. Additionally, an analysis on the dynamical behavior of slow-diffusing atoms reveals explicitly the presence of dynamical heterogeneities.
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