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1

2 pseudovasp EAM potential EAM E-V

3 GPA hue rgb code

4 1 EAM(Embedding atom method) EAM fitting parameter 3

5 2 2.1 Read-Shockley 2.1 EAM 2.1 (E) (θ) 2.1 Read-Shockley E θ = A B log θ (2.1) EAM 0 (B) 90 4

6 2.1: EAM Geometrical Phase Analysis (GPA) GPA Hytch [1] Dombrowski[2] 1. HREM (high resolution electron microscopy)

7 GPA GPA 2.2: GPA(geometrical phase anaylysis) [3] Dombrowski[2] VASP GPA EAM 6

8 2.3 pseudovasp pseudovasp 2013 VASP VASP 50 Al boundary 1 pseudovasp turnaround( queue job submit ) pseudovasp VASP pseudovasp VASP 1/70 VASP POSCAR POSCAR OUTCAR OUTCAR pseudovasp pseudo vasp 7

9 3 3.1 EAM potential Embedding Atom Method(EAM) 80 [3] EAM i- j- E i = E repulsive + E binding = j ϕ(r ij ) ρ ρ = j h(r ij ) 2 ϕ, h i j r ij ϕ(r ij ) = A0 exp( pr ij ) h(r ij ) = B0 exp( qr ij ) Al A0 = B0 = P = POQ = Q = parameters Al 8

10 a 0 = A E 0 = 3.39eV 77GPa poq EAM 3.2 EAM E-V Al fit EAM E-V ( ) 1 ev E repulsive E binding E total 1.0 eam.rb e-v volume repulsive binding total ratio

11 3.1: EAM total energy (repulsive) (binding) 1 (ev) ratio E repulsive E binding 0.35 EAM poq > 1/ = ratio ratio 10

12 3.3 ratio 2.1 HSV HSV ( : HSV model) (Hue) (Saturation Chroma) (Value Lightness Brightness) 3 HSL (Hue Saturation Lightness) HSB (Hue Saturation Brightness)?? HUE HUE RGB def hsv_to_rgb h, s, v s /= v /= c = v * s x = c * (1 - ((h / 60.0) % 2-1).abs) m = v - c r, g, b = case when h < 60 then [c, x, 0] when h < 120 then [x, c, 0] when h < 180 then [0, c, x] when h < 240 then [0, x, c] when h < 300 then [x, 0, c] else [c, 0, x] end # [r, g, b].map{ channel ((channel + m) * 255).ceil } [r, g, b].map { channel ((channel + m)) } end 11

13 [5] HUE RGB 3.2: hue rgb def hsv_to_rgb2(h, s, v) s /= v /= c = v * s x = (h % 180.0) / m = v - c 12

14 r, g, b = if h < 180 then [1 - x, x, 0] else [0, 1 - x, x] end [r, g, b].map { channel ((channel + m)) } end : def hsv_to_rgb4(h, s, v) s /= v /= c = v * s 13

15 x = (h % 90.0) / 90.0 m = v - c r, g, b = if h < 90 then [1, x, 0] elsif h < 180 then [1 - x, 1, 0] elsif h < 270 then [0, 1, x] else [0,1 - x,1 ] end [r, g, b].map { channel ((channel + m)) } end : code hue rgb full version 14

16 rot_dev = 12 (rot_dev+1).times do dx p mark = (dx)*360/rot_dev draw_line(mark,65,mark,70) p hsv_to_rgb2(mark, 100, 100) p hsv_to_rgb_full(mark/360.0*240, 100, 100) end scaling 3.4 > eam show_atom POSCAR_0_3315_46_inner_relax_-4_1 no x y z nl ene ratio

17 ratio desc view, viewing example for eam analyser def view(*argv) puts "view options:\n 1st for unit(0) or periodic(1), default 0," puts " 2nd in nl, ene, ratio, default ene." file = argv[0]./poscar_0_3315_46_inner_relax_-4_1 extend_switch = argv[1].to_i 0 ene_switch = argv[2] ene $model = EAM.new( file = TwoDView.new( $model.return_data x_lat: $model.lt[0], y_lat: $model.lt[1], cx: 20, scale: 4 \ extend_switch, :val => ene_switch.intern % system( open -a safari view.svg ) end > eam view POSCAR_0_3315_46_inner_relax_-4_1 1 ratio view options: 1st for unit(0) or periodic(1), default 0, 2nd in nl, ene, ratio, default ene. 16

18 min_nl = [ev] max_nl = [ev] min_ene = [ev] max_ene = [ev] min_ratio = max_ratio = [ev] [ev] 3.5: 3.5 POSCAR inner relax code min_e = enes.sort[0] max_e = enes.sort[-1] mid_e =

19 printf("min_#{sel} = %7.4f [ev]\nmax_#{sel} = %7.4f [ev]\n", min_e, max_e) ret = [] enes.each { ene if ene < mid_e ret << (mid_e - ene) / (mid_e - min_e) * 180 else ret << (ene - mid_e) / (max_e - mid_e) * 180 end } (linear) : 18

20 19

21 4 EAM binding repulsize ratio Al 20

22 [1] Quantitative measurement of displacement and strain fields from HREM micrographs, M.J. Hytch, E. Snoeck, and R. Kilaas, Ultramicroscopy, 74 (1998), no. 3, [2] Deformation measurement from atomic-resolution images using geometric phase analysis (Seminar Thesis), Ann-Kathrin Dombrowski, media/3teaching/0classes/ archiv/077 ces seminar atomicresolutionimages.pdf, 2018/2/1 down loaded. [3] GPA(geometrical phase analysis),,,, , p [4] HSV, (accessed 2018/02/14). [5] RGB HSV Ruby c4se, (2013), accessed 2018/2/15. [6] ( 2006). [7] pseudovasp ( 2013). 21

23 22

SiC SiC QMAS(Quantum MAterials Simulator) VASP(Vienna Ab-initio Simulation Package) SiC 3C, 4H, 6H-SiC EV VASP VASP 3C, 4H, 6H-SiC (0001) (11 20) (1 1

SiC SiC QMAS(Quantum MAterials Simulator) VASP(Vienna Ab-initio Simulation Package) SiC 3C, 4H, 6H-SiC EV VASP VASP 3C, 4H, 6H-SiC (0001) (11 20) (1 1 QMAS SiC 7661 24 2 28 SiC SiC QMAS(Quantum MAterials Simulator) VASP(Vienna Ab-initio Simulation Package) SiC 3C, 4H, 6H-SiC EV VASP VASP 3C, 4H, 6H-SiC (0001) (11 20) (1 100) MedeA SiC QMAS - C Si (0001)

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