Molecular dynamics investigation of threshold displacement energies in CaF2

First‐Principles Molecular Dynamics Study of the Threshold Displacement Energy in LiFe5O8

“…According to all the literature, the TDE shows great dependence on the crystallographic direction and lattice atom type. [ 21,22,35–37 ] A weighted average value is often used as a parameter in some simulation models. [ 38 ] The unit cell of LFO contains five nonequivalent atoms, [ 32 ] two O atoms (O I and O II ), two Fe atoms (Fe Tetra and Fe Oct ), and one Li atom.…”

Characterization of surface and subsurface defects induced by abrasive machining of optical crystals using grazing incidence X-ray diffraction and molecular dynamics

“…Two models consisting of 8 × 8 × 8 and 10 × 10 × 10 unit cells were generated by using periodic boundary conditions [46] , [49] , [50] , consisting of 36,864 ions and 12,000 ions, respectively. The crystal orientations of one model were [−1 1 0], [1 1 −2] and [1 1 1] directions, whose length, width, and height were 61.77 Å, 106.99 Å, 75.66 Å, respectively.…”

“…CaF 2 single crystal is a typical optical crystal with a face-centered cubic structure. Many scholars have studied the microscopic properties of CaF 2 by means of MD simulation and achieved good results [43] , [44] , [45] , [46] , which indicates that CaF 2 is suitable for studying the mappings between different defect types and diffraction pattern curves of optical crystals. Many researches performed MD simulation of CaF 2 crystals using Buckingham potential [31] , [44] , [45] , [46] , [47] .…”

“…Many scholars have studied the microscopic properties of CaF 2 by means of MD simulation and achieved good results [43] , [44] , [45] , [46] , which indicates that CaF 2 is suitable for studying the mappings between different defect types and diffraction pattern curves of optical crystals. Many researches performed MD simulation of CaF 2 crystals using Buckingham potential [31] , [44] , [45] , [46] , [47] . Lodes [31] et al performed nanoindentation simulation of CaF 2 crystals using MD method, in which Buckingham potential was used.…”

“…The simulation results showed that the convergence of the calculated entropy was enhanced as the defect size increased, which agreed well with the experimental results. Morris [46] et al analyzed the threshold displacement energy of CaF 2 crystals during the radiation damage process using MD simulation method, and found that F Frenkel pairs dominated CaF 2 damage. The above studies indicated that Buckingham potential can be used to perform the MD simulation of CaF 2 crystals in this work.…”