In ultra-short pulse laser machining and micro/surface processing, accurate simulation of laser ablation is important for understanding laser-target interaction and improving ablation performance, but it remains challenging. This work aims to develop a numerical model to improve the accuracy of the ablation depth calculation. A grid deformation scheme is proposed based on energy conservation and considering contributions to instant material removal from both the electron and lattice subsystems. By incorporating this scheme with the two-temperature model (TTM), a reasonable prediction of the instant target surface profile during laser ablation has been achieved. In the case of single-pulse femtosecond laser ablation of Ti6Al4V, the calculated ablation depth ranges from 0.06 to 0.56 μm for laser energy from 1.0 to 10.0 μJ. For single-pulse picosecond laser ablation of stainless steel, as laser energy increases from 6.0 to 18.5 μJ, the predicted ablation crater deepens accordingly from 40 to 87 nm. In addition, for multi-pulse picosecond laser ablation of stainless steel, a linear dependence of the ablation depth on the pulse number is observed up to a depth of about 803 nm at 6.0 μJ and 20 pulses. In all the above-mentioned cases, the calculation results are in better agreement with experimental measurements than conventional TTM or other material removal schemes, validating the accuracy of the proposed model.
Ion evaporation from a conductive meniscus has been of significant interest in the theoretical investigation of electro-hydrodynamics and application exploration across various fields. This study focuses on developing a fluid-fluid methodology for the dynamical simulation of a conductive meniscus undergoing ion evaporation and uncovering the interaction between the plume and meniscus using the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate as a case study. In the fluid-fluid model, we propose a simplified fluid plume model to acquire the charge distribution in free space, and validate it against a particle plume model and a full fluid plume model. The meniscus evolution is described by expanding the leaky dielectric model to account for charge conservation in the liquid as well as self-heating and inhomogeneous physical properties. The arbitrary Lagrangian–Eulerian method is used to track the sharp liquid–vacuum interface. Dynamic simulation with the simplified fluid plume model is more than 150 times faster than that with the full fluid plume model. The electrohydrodynamic process of the meniscus evolving to form a droplet is analyzed, with a detailed discussion on the space charge effect caused by evaporated ions. Results indicate that neglecting the space charge effect during conical meniscus formation leads to a singular meniscus tip. Instead, the reverse electric field induced by the space charge suppresses this singularity, assisting the conical meniscus to produce a jet. Additionally, the high-throughput ion evaporation significantly enlarges the diameter of droplet formed on the conical meniscus due to the reverse electric field of space charge.
1 September 2021 in Computational Materials Science
Lithium cobalt oxide (LiCoO2) is a widely used cathode material whose mechanical behavior under pressure is increasingly relevant to cell manufacturing and extreme-environment applications. Yet a coordinated understanding of how hydrostatic pressure simultaneously affects its structural, elastic, and vibrational properties has been lacking. Here, we employ first-principles DFT-GGA-PBE calculations to investigate the structure, elastic constants and moduli, and phonon band structure of LiCoO2 under hydrostatic pressure from 0 to 50 GPa. The in-plane and interlayer lattice parameters contract anisotropically, with the c-axis showing greater compliance; our computed evolution reproduces the experimentally observed decreasing trend, lying systematically ∼2% below the convergent experimental datasets over the experimentally covered pressure range, with the deviation narrowing toward the highest experimentally covered pressures. All six independent pressure-corrected elastic constants increase monotonically and satisfy the Born stability criteria over the full pressure range. The polycrystalline bulk modulus more than doubles from 0 to 50 GPa, while the Young’s and shear moduli increase by 27–37%, with zero-pressure values ( GPa, GPa, GPa) in good agreement with pulse–echo and nanoindentation measurements. Phonon frequencies exhibit a systematic blueshift, with the highest-frequency optical modes hardening at an average rate of 0.102 THz/GPa, and remain real across the entire Brillouin zone, confirming the dynamical stability of the phase. The correlated hardening of elastic moduli and phonon frequencies is consistent with pressure-induced bond shortening and the associated strengthening of the interatomic interactions, as evidenced by the monotonic contraction of the Co–O and Li–O bonds (by 4.1% and 9.7%, respectively, over the full pressure range). These results provide a quantitative benchmark for the mechanical behavior of layered oxide cathodes under pressure and offer a reference for related materials.
Tantalum is extensively used in inertial confinement fusion research for targets in radiation transport experiments, hohlraums in magnetized fusion experiments, and lining foams for hohlraums to suppress wall motions. To comprehend the physical processes associated with these applications, detailed information regarding the ionization composition and electrical conductivity of tantalum plasma across a wide range of densities and temperatures is essential. In this study, we calculate the densities of ionization species and the electrical conductivity of partially ionized, nonideal tantalum plasma based on a simplified theoretical model that accounts for high ionization states up to the atomic number of the element and the lowering of ionization energies. A comparison of the ionization compositions between tantalum and copper plasmas highlights the significant role of ionization energies in determining species populations. Additionally, the average electron–neutral momentum transfer cross-section significantly influences the electrical conductivity calculations, and calibration with experimental measurements offers a method for estimating this atomic parameter. The impact of electrical conductivity in the intermediate-density range on the laser absorption coefficient is discussed using the Drude model.