The formation mechanism for the equilateral triangle structure of Lia cluster is proposed. The curve of the total energy versus the interatomic distance for this structure has been calculated by using the method of Go...The formation mechanism for the equilateral triangle structure of Lia cluster is proposed. The curve of the total energy versus the interatomic distance for this structure has been calculated by using the method of Gou＇s Modified Arrangement Channel Quantum Mechanics. The result shows that the curve has a minimal energy of-22.338 60 a.u at R = 5.82 ao. The total energy of Lia when R approaches co has the value of-22.284 09 a.u. This is also the total energy of three lithium atoms dissociated from Lia. The difference value of 0.0545 08 a.u. for the above two energy values is the dissociation energy of Li3 cluster, which is also its binding energy. Therefore the binding energy per lithium atom for Lia is 0.018 169 a.u. = 0.494 eV, which is greater than the binding energy of 0.453 eV per atom for Li2 calculated in a previous work. This means that the Li3 cluster may be formed in the equilateral triangle structure of side length R = 5.82ao stably with a stronger binding from the symmetrical interaction among the three lithium atoms.展开更多
An algorithm composed of an iterative modified approximate factorization(MAF(k)) method with Navier-Stokes characteristic boundary conditions(NSCBC) is proposed for solving subsonic viscous flows.A transformation on t...An algorithm composed of an iterative modified approximate factorization(MAF(k)) method with Navier-Stokes characteristic boundary conditions(NSCBC) is proposed for solving subsonic viscous flows.A transformation on the matrix equation in MAF(k) is made in order to impose the implicit boundary conditions properly.To be in consistent with the implicit solver for the interior domain,an implicit scheme for NSCBC is formulated.The performance of the developed algorithm is investigated using spatially evolving zero pressure gradient boundary layer over a flat plate and a wall jet mixing with a cross flow over a flat plate with a square hole as the test cases.The numerical results are compared to the existing experimental datasets and a number of general correlations,together with other available numerical solutions,which demonstrate that the developed algorithm possesses promising capacity for simulating the subsonic viscous flows with large CFL number.展开更多
文摘The formation mechanism for the equilateral triangle structure of Lia cluster is proposed. The curve of the total energy versus the interatomic distance for this structure has been calculated by using the method of Gou＇s Modified Arrangement Channel Quantum Mechanics. The result shows that the curve has a minimal energy of-22.338 60 a.u at R = 5.82 ao. The total energy of Lia when R approaches co has the value of-22.284 09 a.u. This is also the total energy of three lithium atoms dissociated from Lia. The difference value of 0.0545 08 a.u. for the above two energy values is the dissociation energy of Li3 cluster, which is also its binding energy. Therefore the binding energy per lithium atom for Lia is 0.018 169 a.u. = 0.494 eV, which is greater than the binding energy of 0.453 eV per atom for Li2 calculated in a previous work. This means that the Li3 cluster may be formed in the equilateral triangle structure of side length R = 5.82ao stably with a stronger binding from the symmetrical interaction among the three lithium atoms.
文摘An algorithm composed of an iterative modified approximate factorization(MAF(k)) method with Navier-Stokes characteristic boundary conditions(NSCBC) is proposed for solving subsonic viscous flows.A transformation on the matrix equation in MAF(k) is made in order to impose the implicit boundary conditions properly.To be in consistent with the implicit solver for the interior domain,an implicit scheme for NSCBC is formulated.The performance of the developed algorithm is investigated using spatially evolving zero pressure gradient boundary layer over a flat plate and a wall jet mixing with a cross flow over a flat plate with a square hole as the test cases.The numerical results are compared to the existing experimental datasets and a number of general correlations,together with other available numerical solutions,which demonstrate that the developed algorithm possesses promising capacity for simulating the subsonic viscous flows with large CFL number.
