Mg-LPSO 2566 2016 3
2001 Mg-Zn-Y LPSO(Long Period Stacking Order) Mg,,,. LPSO ( ), Mg, Zn,Y. Mg Zn, Y fcc( ) L1 2. LPSO Mg,., Mg L1 2, Zn,Y,, Y.,, Zn, Y Mg. Zn,Y., 926, 1 1,.,,., 1 C 8, 2 A 9.., Zn,Y,.
1 2 1.1 Mg-LPSO................................. 2 1.2 LPSO.............. 3 1.3..................................... 5 2 7 2.1 VASP...................................... 7 2.2 (A, C )........................ 7 2.3................................. 9 2.3.1 A, C................. 9 2.4........................... 10 3 12 3.1 1 (C )..................... 12 3.2 2 (A )..................... 14 3.3 Zn,Y,full relax................... 18 3.4.................. 19 3.4.1 Zn,Y.................. 19 3.4.2 fix full relax..................... 20 4 22 1
1 1.1 Mg-LPSO (Mg),,,,. Mg,, Mg,., (Al)., 2001, LPSO ( )Mg, [1]. LPSO Mg, Mg, Al, Mg Al. LPSO, 1.1,, Zn, Y. 1.1, A, B, A, B, SF(Stacking Fault) C, A, C, A.,,. 1.1, 18R,18R, 18 1.LPSO,18R,10H, 18R, 14H, 24R. 2
1.1: 18R. 1.2 LPSO, L1 2 Mg, Zn, Y 202, 6, 8. L1 2 Zn,Y fcc(face centered cubic). fcc(face centered cubic),, 1.2 (a). 1.2: L1 2 [2]., 1.3, Zn,Y L1 2 1, 1.4 1.5 3
[3]. 1.3: Zn,Y 1 [3]., Zn,1 6 0.02eV, Y, 1 6 0.2eV, Zn Y., Zn Y, [3]. 1.4: Zn (, )[3]. 4
1.5: Y (, )[3]., LPSO, 1. Mg Zn,Y. 2. Zn,Y,. 3. Zn,Y. 4. Zn, Y, 4. 1.3, Y,Y, Zn, Y. Zn, Y Zn, Y., 1.6 2 5 [4]., Zn,Y. 5
, Zn, Y 1000 1 1.,, 1000,,. 1.6: Zn,Y ( ), Zn, Y ( )[4]. 6
2 2.1 VASP, VASP (Vienna Ab-initio Simulation Package).,,. VASP, INCAR, POSCAR,, POTCAR, KPOINTS 4.,, OUTCAR [5]. 2.2 (A, C )., Mg Mg 202 Zn 6 Y 8, 2.1 1 5 C A, 2.2 A C.., 1 C, 1 2( ) 1 3( ) 2 3( ) A 7
0 1( ) 0 2( ) 0 3( ) 1 2( ) 1 3( ) 2 3( ),,1 2( ) Zn,Y 1 Zn, 2 Y [4]. 2.1:. 8
2.2: Mg 202 Zn 6 Y 8 (0001) A C.,,,, 0 3.[4]. 2.3,,. VASP.,,.,, [3]. 2.3.1 A, C A,C,.,, A, C 3., ac ak 2.3, 3 ak. 2.3 a f,l,q, b e,m,p. 9
2.3: 3 A. 2.4, A, C,.. VASP,., fix. 2.1,, (a), (b)., fix., fullrelax..,,,,. INCAR fix fullrelax,. 2.4,,., (fix), (fullrelax),. 10
2.4: Mg (a), (b) L1 2 [3]. 11
3 A, C. 1 C 2 A Zn, Y, Zn, Y, full relax. 3.1 1 (C ), 1 C 1-2 Zn,Y 25 2. 3.1 3.2.,1 2( ),. 3.1: C 1-2( ) 1. 3.2: C 1-2( ) 2. C 1-2 1 16 ae, ag, an, bc, be, bp, hc, he, hp, me, mg, mn, oc, og, on, op= -377.486125eV 3.1 1, 3.2 2. 12
.. C 1-2( ) 1( 1 ): ae, ag, an, bc, be, bp, hc, he, hp, me, mg, mn, oc, og, on, op= -377.486125eV 2( 2 ); ac, ap, bg, bn, hg, hn, mc, mp, oe= -377.432833eV 3.3: C 1-3( ) 1. 3.4: C 1-3( ) 2. 3.5: C 1-3( ) 3. C 1-3( ) 1( 1 ): ad, al, bf, bi, hf, hi, md, ml, oj, ok= -377.428609eV 2( 2 ): af, aj, bd, bk, hd, hk, mf, mj, oi, ol= -377.355388eV 3( 3 ):ai, ak, bj, bl,hj, hl, mi, mk, od, of= -377.317585eV 3.6: C 2-3( ) 1. 3.7: C 2-3( ) 2. 3.8: C 2-3( ) 3. 13
C 2-3( ) 1( 1 ): ci, ck, ed, ef, gj, gl, nj, nl, pi, pk= -377.321053eV 2( 1 ): cd, cl, ej, ek, gi, gf, nf, ni, pd, pl= -377.312214eV 3( 2 ): cj, cf, el, gd, ei, gk, nd, nk, pf, pj= -377.251700eV, 1 2 1,., 3.9 1 ci 2 cd, ci cd... 3.9: C 2-3 1 2. 3.2 2 (A ) 2 A C 3.10 3.19. 14
3.10: A 0-1( ) 3.11: A 0-2( ) 3.12: A 0-3( ) 1. 1. 1. A 0-1( ) 1( 1 ): ac, ad, ag, ak, an, ao, fc, fd, fg, fk, fn, fo, lc, ld, lg, lk, ln, lo, qc, qd, qg, qk, qn, qo= -377.394883eV A 0-2( ) 1( 2 ): ab, ae, ai, am, ap, fb, fe, fi, fm, fp, lb, le, li, lm, lp, qb, qe, qi, qm, qp= -377.335672eV A 0-3( ) 1( 3 ): ah, aj, fh, fj, lh, lj, qh, qj= -377.092261eV 15
3.13: A 1-2( ) 3.14: A 1-2( ) 3.15: A 1-2( ) 1. 2. 3. A 1-2( ) 1( 1 ): cb, cp, de, dm, ge, gm, kb, kp, ni, oi= -377.383658eV 2( 1 ): ci, di, gb, gp, ke, km, ne, nm, ob, op= -377.383566eV 3( 3 ): ce, cm, db, dp, gi, ki, nb, np, oe, om= -377.272980eV 16
, 1 2 1. C 2-3. 3.16 A ( ) C ( ). Mg A C Mg 3.16., 1 ni 2 ci, ni j, ci e., ni ci, A a q qj 3, ae 2 j e ni ci.. 3.16: A ( )C ( ). 17
A 1-3, 2-3, 3.17 1, 3.18 2, 3.19 1. 3.17: A 1-3( ) 1. 3.18: A 1-3( ) 2. 3.19: A 2-3( ) 1. A 1-3( ) 1( 1 ): ch, dj, gh, kj, nh, oj= -377.195299eV 2( 2 ): cj, dh, gj, nj, oh, kh= -377.119162eV A 2-3( ) 1( 1 ): bh, eh, ej, ih, bj, mh, mj, ph, pj, ij= -377.195299eV. 3.3 Zn,Y,full relax, Zn,Y full relax, fix., fix. 18
3.4. 3.4.1 Zn,Y, Zn,Y 3.20 3.21.. 3.20: C Zn,Y ( ) ( ). 3.20 C, 1-2,1-3,2-3. 19
3.21: A Zn,Y ( ) ( )., 3.21 A, 0-1, 0-2, 1-2, 1-3, 2-3,0-2 0-3 0.2eV, 1-2 1-3,.,. 3.4.2 fix full relax, Zn,Y 3.22 3.25.. 3.22 3.23 C, 1-2, 1-3 2-3 fix full relax., 3.24 3.25 A, 0-1, 0-2, 1-2, 1-3, 2-3,0-1 0-3 fix full relax 0.1eV, 1-2 1-3 20
full relax.,., Zn,Y,full relax,, fix full relax. 3.22: C fix. 3.23: C full relax. 3.24: A fix. 3.25: A full relax. 21
4,.,, A C., 1 C 8, 2 A 9.., Zn,Y, Zn-Y 10 22
[1] Y. Kawamura, K. Hayashi, A. Inoue and T. Masumoto: Mater. Trans., 42, 1172(2001). [2] D. Egusa and E. Abe: Acta Mater., 60, 166(2012). [3] Mg (2014). [4] LPSO Mg (2015). [5] VASP MANUAL http://www.chem.saitama-u.ac.jp/takayanagi-lab/vasp_ manual/page02.html( 2016/02/27). 23
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