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2013, :. doi:
2013-11-12T07:30:20+08:00
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http://dx.doi.org/
Sandra Simonetti
Effect of hydrogen pair in an iron-nickel alloy embrittlement
2013, :. doi:
� 2013 Simonetti; licensee Springer.
Iron
Nickel
Alloy
Hydrogen
Computer modeling
Simulation
True
1
1
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� 2013 Simonetti; licensee Springer.
journal
reprints@biomedcentral.com
Iron; Nickel; Alloy; Hydrogen; Computer modeling; SimulationAcrobat Distiller 10.1.5 (Windows)
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/F2 1 Tf
22.7999000549 0 0 24.0000991821 56.6929016113 652.7053222656 Tm
0 0 0 1 k
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0 -1.0842000246 TD
(embrittlement) Tj
/F3 1 Tf
10.4498996735 0 0 11.0001001358 56.6929016113 602.7022094727 Tm
[(Sandra) -301.3999938965 (Simonetti) ] TJ
7.8372001648 0 0 7.3326997757 128.296005249 607.5778198242 Tm
(1,2) Tj
/F1 1 Tf
10.3000001907 0 0 10.3000001907 63.212600708 564.207824707 Tm
(Abstract) Tj
/F3 1 Tf
10.0001001358 0 0 10.0001001358 63.212600708 546.1793823242 Tm
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0 -1.1962000132 TD
(Fe) Tj
7.4998998642 0 0 6.6659998894 72.5669021606 532.516418457 Tm
(50) Tj
10.0001001358 0 0 10.0001001358 79.7668991089 534.2172241211 Tm
(Ni) Tj
7.4998998642 0 0 6.6659998894 88.2142028809 532.516418457 Tm
(50) Tj
10.0001001358 0 0 10.0001001358 98.4188995361 534.2172241211 Tm
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-3.5206000805 -1.2019000053 TD
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/F4 1 Tf
36.7765007019 0 TD
(s) Tj
/F3 1 Tf
0.6463000178 0 TD
[(and) -300.799987793 (4) ] TJ
/F4 1 Tf
2.3017001152 0 TD
(p) Tj
/F3 1 Tf
0.799399972 0 TD
[(metal) -303.200012207 (atomic) ] TJ
-40.5237998962 -1.2019000053 TD
[(orbitals.) -303.8999938965 (The) -300.799987793 (bon) -7.0999999046 (d) -298 (streng) -9.1999998093 (th) -300.8999938965 (of) -297.5 (Fe-Fe,) -305.200012207 (Fe-Ni,) -302.8999938965 (and) -306.5 (Ni-Ni,) -306.200012207 (nearest) -304.5 (neighbors) -308.700012207 (to) -300.8999938965 (H,) -297.5 (decreases) -308.700012207 (to) -300.8999938965 (about) -306.6000061035 (60%,) -301.3999938965 (33%,) -307 (and) ] TJ
0 -1.1962000132 TD
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7.4998998642 0 0 6.6659998894 471.4014892578 496.5163879395 Tm
(2) Tj
10.0001001358 0 0 10.0001001358 477.9778137207 498.2171936035 Tm
[(molecule) -311.6000061035 (is) ] TJ
-41.4762992859 -1.2019000053 TD
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7.4998998642 0 0 6.6659998894 232.3274993896 484.5541992188 Tm
(50) Tj
10.0001001358 0 0 10.0001001358 239.5274963379 486.1983032227 Tm
(Ni) Tj
7.4998998642 0 0 6.6659998894 247.9747009277 484.5541992188 Tm
(50) Tj
10.0001001358 0 0 10.0001001358 258.1795043945 486.1983032227 Tm
(cell.) Tj
/F5 1 Tf
-19.4965991974 -1.700799942 TD
(Keywords:) Tj
/F3 1 Tf
4.7621998787 0 TD
[(Iron;) -302.6000061035 (Nickel;) -302.700012207 (Alloy;) -304.799987793 (Hyd) -7.0999999046 (rogen;) -301.299987793 (Comput) -8.8999996185 (er) -301.5 (modeling;) -308.700012207 (Simulation) ] TJ
/F1 1 Tf
10.3000001907 0 0 10.3000001907 56.6929016113 438.7463989258 Tm
[(Backgroun) -13.6000003815 (d) ] TJ
/F6 1 Tf
9.7999000549 0 0 9.7999000549 56.6929016113 426.7275085449 Tm
[(Hydroge) -12 (n) -512.4000244141 (embritt) -10.1999998093 (leme) -8.8999996185 (nt) -514.4000244141 (is) -517.799987793 (a) -513.299987793 (form) -520.5999755859 (of) -519.5999755859 (enviro) -8.6000003815 (nmentally) ] TJ
0 -1.220600009 TD
[(a) -10 (ssis) -8.1000003815 (ted) -406.6000061035 (failure) -416.200012207 (which) -412.299987793 (is) -402.1000061035 (caused) -412.700012207 (by) -409.799987793 (the) -408.200012207 (actio) -11.3999996185 (n) -402.5 (o) 0 (f) -427 (hyd) -8.3000001907 (ro-) ] TJ
0 -1.2264000177 TD
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T*
[(resultin) -10.8999996185 (g) -325.1000061035 (i) 0 (n) -327.700012207 (the) -333 (reduct) -9.6999998093 (ion) -328.299987793 (of) -328.700012207 (the) -333 (load) -330.3999938965 (bea) -9.1000003815 (ring) -329.8999938965 (capacity) -337.1000061035 (of) ] TJ
0 -1.220600009 TD
[(a) -293.5 (compon) -10.1999998093 (ent.) -294.8999938965 (The) -289.799987793 (materia) -10.3000001907 (ls) -292.200012207 (used) -300.1000061035 (for) -295 (industrial) -301.700012207 (process) -10.8000001907 (es) ] TJ
0 -1.2264000177 TD
[(are) -570.5999755859 (gener) -8.3000001907 (ally) -570.299987793 (Fe-) -572.299987793 (and) -570 (Ni-ba) -20.8999996185 (sed) -569.200012207 (alloys) -573.5 (that) -572.0999755859 (off) -8.6999998093 (er) -566.4000244141 (high) ] TJ
T*
[(corros) -10.1999998093 (ion) -403.5 (and) -402.200012207 (creep) -408.3999938965 (res) -7.9000000954 (istance,) -410.3999938965 (but) -404.6000061035 (the) -408.200012207 (structu) -11.6000003815 (re) -404.3999938965 (of) -403.8999938965 (the) ] TJ
0 -1.220600009 TD
[(alloy) -310.6000061035 (is) -298 (not) -306.799987793 (totally) -314.5 (immune) -305.8999938965 (to) -309.200012207 (this) -302.700012207 (type) -306.700012207 (of) -305.5 (embritt) -10.1999998093 (lement.) ] TJ
0 -1.2264000177 TD
[(Gener) -8.6000003815 (ally) -471.8999938965 (a) -484.3999938965 (small) -476.1000061035 (quantity) -477.1000061035 (of) -490.6000061035 (hyd) -8.3000001907 (rogen) -473.299987793 (is) -471.5 (sufficie) -11 (nt) -473.8999938965 (to) ] TJ
T*
[(cause) -492.5 (failures) -494 (be) -10.6999998093 (ca) -8.5 (use) -484 (it) -488.200012207 (ha) -12.8000001907 (s) -488.5 (the) -489.200012207 (ability) -492.200012207 (to) -488.6000061035 (magnify) -491.799987793 (it) -13.8999996185 (s) ] TJ
0 -1.220600009 TD
[(effe) -16.6000003815 (ct) -330.200012207 (by) -340.3999938965 (migrat) -8.8000001907 (ing) -340.3999938965 (to) -338.1000061035 (regions) -343.1000061035 (of) -363.3999938965 (high) -342.6000061035 (tria) -13.3000001907 (xial) -343.200012207 (stress) -9.3000001907 (.) -337.3999938965 (The) ] TJ
0 -1.2264000177 TD
[(problem) -499.8999938965 (of) -508 (hyd) -8.3000001907 (rogen) -496.3999938965 (embrittleme) -13.3000001907 (nt) -491.299987793 (ha) -12.8000001907 (s) -488.5 (bee) -9.1000003815 (n) -489.299987793 (o) 0 (f) -490.6000061035 (great) ] TJ
T*
[(concern) -576.5 (in) -564.799987793 (vario) -11.1000003815 (us) -566.5 (industrie) -12.1000003815 (s.) -565.5999755859 (For) -569.299987793 (inst) -8.3000001907 (ance,) -573.299987793 (in) -564.799987793 (po) -7.6999998093 (wer) ] TJ
0 -1.220600009 TD
[(plant) -16.8999996185 (s) -20 (,) -412.6000061035 (se) -12.6000003815 (veral) -408 (maj) -8.8000001907 (or) -406.6000061035 (compon) -10.1999998093 (ent) -15.3999996185 (s) -407.5 (such) -411.6000061035 (a) -10 (s) -407.6000061035 (ste) -8.8000001907 (am) -409.200012207 (gener) 14.8999996185 (-) ] TJ
0 -1.2264000177 TD
[(ator) -557.5 (tubes) -29.6000003815 (,) -551.4000244141 (boilers) -27.2000007629 (,) -557.200012207 (steam/wate) -15.3999996185 (r) -550.5999755859 (pipe) -556.5999755859 (lines) -28.2000007629 (,) -551.4000244141 (and) -552.5999755859 (wat) -9.1999998093 (er) ] TJ
T*
[(box) -432.1000061035 (of) -427 (condensers) -438.299987793 (and) -425.3999938965 (othe) -9.6999998093 (r) -423.299987793 (auxiliar) -10.1999998093 (y) -426.5 (compon) -10.1999998093 (ent) -9.6000003815 (s) -430.700012207 (like) ] TJ
0 -1.220600009 TD
[(bolt) -15.1999998093 (s) -25.7000007629 (,) -470.3999938965 (nut) -13.8999996185 (s) -25.7000007629 (,) -470.3999938965 (screw) -483.700012207 (fa) -8.3000001907 (ste) -8.8000001907 (ners) -22.7999992371 (,) -476.200012207 (and) -477.3999938965 (supporting) -485 (a) -10 (ssemb) -10.1000003815 (lies) ] TJ
0 -1.2264000177 TD
[(are) -304.5 (comm) -10.8000001907 (only) -297.799987793 (fabricate) -13.3999996185 (d) -290.5 (from) -300.799987793 (plain) -293 (carb) -10.1999998093 (on) -293.299987793 (steels) -299.3999938965 (a) -10 (s) -297.6000061035 (well) ] TJ
T*
[(a) -10 (s) -517.5 (from) -520.5999755859 (low) -518.799987793 (and) -512.0999755859 (high) -522 (alloy) -518.9000244141 (steels) -10.1999998093 (.) -516.700012207 (T) 12.3000001907 (hese) -528.700012207 (compo) -12.6000003815 (nent) -12.8999996185 (s) ] TJ
0 -1.220600009 TD
[(often) -297.700012207 (fail) -292.3999938965 (cata) -20.5 (strophica) -13.3000001907 (lly) -288.3999938965 (due) -297.5 (to) -291.8999938965 (hyd) -8.3000001907 (rogen) -293.8999938965 (embritt) -10.1999998093 (lement) ] TJ
0 -1.2264000177 TD
[([1].) -371.6000061035 (Due) -377.200012207 (to) -372.8999938965 (the) -373.5 (engi) -9.1000003815 (neering) -376.3999938965 (importa) -9.5 (nce) -376.299987793 (of) -369.200012207 (this) -377.8999938965 (problem,) ] TJ
T*
[(a) -310.799987793 (great) -313.5 (deal) -316.6000061035 (of) -311.299987793 (research) -313.700012207 (ha) -18.6000003815 (s) -309.200012207 (been) -313.299987793 (dire) -12.6000003815 (cted) -318.299987793 (at) -307 (determ) -12.6999998093 (ining) ] TJ
0 -1.220600009 TD
[(the) -604.9000244141 (conditio) -12.8000001907 (ns) -590.299987793 (under) -597 (which) -597.4000244141 (H) -589.5 (embritt) -10.1999998093 (lement) -598.5 (occurs) -27.1000003815 (,) ] TJ
25.3094997406 28.1615009308 TD
[(quantifyin) -14.3000001907 (g) -527.5999755859 (the) -535.4000244141 (effe) -16.5 (ct) -12 (s) -534.799987793 (and) -535.299987793 (finding) -534.5 (differ) -9.1000003815 (ent) -530.200012207 (cla) -14.6000003815 (ssifica) -12.6000003815 (-) ] TJ
0 -1.2264000177 TD
[(tions) -304 (an) -7.5999999046 (d) -296.299987793 (the) -9 (ories) -303.8999938965 (to) -303.3999938965 (explain) -311.5 (the) -304 (phenome) -10.8000001907 (na.) ] TJ
0.8156999946 -1.220600009 TD
[(One) -401 (effe) -16.6000003815 (ct) -399.6000061035 (of) -415.3999938965 (hydro) -9.8999996185 (gen) -396.3999938965 (on) -397.3999938965 (fract) -9.6999998093 (ure) -395.700012207 (is) -396.299987793 (tha) -9 (t) -395.299987793 (i) 0 (t) -395.700012207 (causes) -402.5 (a) ] TJ
-0.8156999946 -1.2264000177 TD
[(de) -11.1999998093 (crea) -19.5 (se) -371.299987793 (in) -373.8999938965 (atomic) -381.700012207 (bond) -376.200012207 (streng) -8.6000003815 (th,) -376.799987793 (e.g.,) -375.3999938965 (de) -17 (cohesion.) -379.3999938965 (H) -375.3999938965 (i) 0 (s) ] TJ
T*
[(predi) -8.1000003815 (cted) -705.9000244141 (to) -702.5999755859 (weaken) -710.799987793 (metallic) -709.9000244141 (bondin) -9.6000003815 (g) -701.0999755859 (and) -703 (to) -702.5999755859 (form) ] TJ
0 -1.220600009 TD
[(metal-) -11.3000001907 (H) -294.3999938965 (intera) -9.3999996185 (ctions.) -304.200012207 (In) -295.200012207 (the) -298.299987793 (pa) -17 (st) -10.3000001907 (,) -296.8999938965 (the) -298.299987793 (atom) -301.8999938965 (superpo) -13.8000001907 (sition) ] TJ
0 -1.2264000177 TD
[(and) -627.799987793 (ele) -14.6000003815 (ctron) -630.299987793 (delocaliz) -24 (ation) -629.5999755859 (mole) -16.7999992371 (cular) -631.5999755859 (orbital) -628.200012207 (\(A) -17.1000003815 (SED-) ] TJ
T*
[(MO\)) -434.3999938965 (the) -9 (ory) -434 (wa) -13 (s) -430.700012207 (used) -439 (to) -430.700012207 (stud) -8.6000003815 (y) -432.299987793 (the) -437.1000061035 (H-Fe) -438.700012207 (interaction) -442.299987793 (in) ] TJ
0 -1.220600009 TD
[(the) -356.1000061035 (iro) -7.8000001907 (n) -350.5 (stru) -8.3999996185 (cture.) -357.3999938965 (Resu) -8.8999996185 (lt) -13.8999996185 (s) -349.700012207 (indic) -9.5 (ate) -357.5 (that) -369.6000061035 (se) -12.6000003815 (veral) -361.700012207 (H) -352.299987793 (atoms) ] TJ
0 -1.2264000177 TD
[(can) -335.799987793 (be) -340.3999938965 (a) -10 (ssociat) -10.8000001907 (ed) -335.200012207 (in) -333.3999938965 (the) -338.700012207 (Fe) -346.200012207 (void) -336.799987793 (due) -338 (to) -338.200012207 (a) -339.799987793 (stron) -9.6000003815 (g) -330.8999938965 (indire) -16.2999992371 (ct) ] TJ
T*
[(intera) -9.3999996185 (ction) -392.3999938965 (media) -10.1000003815 (ted) -389.200012207 (by) -392.5 (the) -396.6000061035 (Fe) -392.5 (matrix.) -394 (The) -382.299987793 (relativ) -11.1999998093 (e) -391.799987793 (sta-) ] TJ
0 -1.220600009 TD
[(bility) -337.6000061035 (of) -334.3999938965 (this) -331.700012207 (situa) -11.8999996185 (tion) -330.299987793 (wa) -18.7999992371 (s) -326.6000061035 (compa) -10.3999996185 (red) -336.200012207 (with) -332 (the) -338.700012207 (H-H) -334.799987793 (bond) ] TJ
0 -1.2264000177 TD
0.0002 Tc
[(in) -304.299987793 (a) -287.5 (vacuum) -308 ([2].) ] TJ
0.8156999946 -1.2264000177 TD
-0.0172000006 Tc
[(E) -17.2000007629 (n) -2.4000000954 (er) -17.2000007629 (gy) -565.200012207 (o) -6.3000001907 (f) -570.799987793 (m) -5.6999998093 (e) -17.2000007629 (ta) -17.2000007629 (l-) -17.2000007629 (me) -17.2000007629 (ta) -17.2000007629 (l) -559.799987793 (a) -4.0999999046 (n) -17.2000007629 (d) -559.799987793 (m) -5.6999998093 (e) -17.2000007629 (ta) -17.2000007629 (l-) -17.2000007629 (hy) -17.2000007629 (dr) -17.2000007629 (og) -17.2000007629 (en) -570.0999755859 (b) -6.3000001907 (o) -17.2000007629 (nd) -17.2000007629 (s) -559 (i) -6 (n) ] TJ
-0.8156999946 -1.220600009 TD
0 Tc
[(hy) 16.1000003815 (dr) 20.8999996185 (og) 15.5 (en) 21.2999992371 (-f) 12.8999996185 (re) 17.8999996185 (e) -403.3999938965 (a) 13.1000003815 (nd) -398 (hy) 21.8999996185 (dr) 15.1000003815 (o) 10.8999996185 (g) 0 (e) 17.7000007629 (n) 0 (-) 19.2999992371 (c) 0 (h) 16.1000003815 (a) 0 (r) 17.8999996185 (g) 0 (e) 17.7000007629 (d) -406.200012207 (f) 13.3000001907 (a) 0 (c) 14.6999998093 (e) 0 (-) 18.3999996185 (c) 0 (e) 14.6999998093 (n) 0 (t) 17.7999992371 (e) 13.1000003815 (re) 17.8999996185 (d) -406.200012207 (c) 0 (u) 16.1000003815 (b) 10.8999996185 (i) 11.1999998093 (c) ] TJ
0 -1.2264000177 TD
[(\(F) 14.6999998093 (C) 11.6999998093 (C) 0 (\)) -406.799987793 (i) 11.1999998093 (ro) 21.5 (n,) -392.799987793 (ni) 13.6999998093 (c) 13.1000003815 (k) 0 (e) 15.6000003815 (l) 11.1999998093 (,) -406.799987793 (a) 13.1000003815 (nd) -392.200012207 (ir) 16 (o) 10.8999996185 (n) 0 (-) 13.5 (n) 14 (ic) 12.8000001907 (k) 14.1000003815 (e) 0 (l) -397.8999938965 (a) 13.1000003815 (ll) 16.7000007629 (o) 10.8999996185 (y) 0 (s) -394.3999938965 (was) -397.3999938965 (ca) 14.6999998093 (l) 11.1999998093 (c) 0 (u) 16.1000003815 (l) 11.1999998093 (at) 16.8999996185 (ed) 17.7000007629 (.) ] TJ
T*
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/F6 1 Tf
-9.8634996414 -3.1586000919 TD
(where) Tj
/F9 1 Tf
2.8173000813 0 TD
(n) Tj
/F6 1 Tf
0.8388000131 0 TD
[(is) -303.700012207 (the) -304 (number) -307.200012207 (of) -322.8999938965 (hyd) -8.3000001907 (rogens.) ] TJ
-2.8405001163 -1.2264000177 TD
[(T) 18.1000003815 (h) 0 (e) -788 (c) 0 (o) 18.2000007629 (n) 0 (c) 15.5 (e) 0 (p) 17.7000007629 (t) -788.700012207 (o) 10.8999996185 (f) -790.799987793 (c) 13.1000003815 (r) 0 (y) 17.8999996185 (s) 0 (t) 18.6000003815 (a) 0 (l) -779.799987793 (o) 0 (r) 15.6999998093 (b) 10.8999996185 (it) 15.1000003815 (a) 13.1000003815 (l) -787.0999755859 (ov) 17.7000007629 (er) 17.8999996185 (la) 18.6000003815 (p) -788 (p) 0 (o) 15.5 (p) 0 (u) 19.1000003815 (l) 0 (a) 18.6000003815 (t) 0 (i) 15.1000003815 (o) 10.8999996185 (n) ] TJ
-0.8156999946 -1.220600009 TD
[(\(C) 15.5 (O) 11.6000003815 (O) 0 (P) 18.2000007629 (\)) -586.299987793 (cu) 16.1000003815 (r) -18.3999996185 (v) 0 (e) 14.1000003815 (s) -581.0999755859 (was) -582.5999755859 (us) 17.7000007629 (e) 13.1000003815 (d) -585.5 (in) -576.4000244141 (o) 10.8999996185 (r) 0 (d) 15.1000003815 (e) 0 (r) -572.200012207 (t) 0 (o) -581.0999755859 (u) 0 (n) 22.7999992371 (d) 0 (e) 17.7000007629 (r) 0 (s) 13.6999998093 (t) 0 (a) 16.8999996185 (n) 14 (d) -585.5 (t) 0 (h) 18.3999996185 (e) ] TJ
0 -1.2264000177 TD
[(ch) 16.1000003815 (em) 18.8999996185 (i) 11.1999998093 (c) 0 (a) 14.6999998093 (l) -422.6000061035 (i) 11.1999998093 (n) 0 (t) 17.7999992371 (e) 0 (r) 17.8999996185 (a) 0 (c) 14.6999998093 (t) 0 (i) 20.7999992371 (o) 0 (n) 13.3000001907 (s) 0 (.) -415.200012207 (T) 23.8999996185 (he) -417.799987793 (C) 11.6999998093 (O) 0 (O) 11.6000003815 (P) -398.299987793 (cu) 16.1000003815 (r) -24.2000007629 (v) 12.6000003815 (e) -426.5 (i) 11.1999998093 (s) -424.8999938965 (a) -420.799987793 (pl) 15.8000001907 (o) 10.8999996185 (t) -424.299987793 (of) -415.3999938965 (th) 18.3999996185 (e) ] TJ
T*
[(o) 10.8999996185 (v) 0 (e) 14.1000003815 (r) 0 (l) 21.7999992371 (a) 0 (p) -329.3999938965 (p) 0 (o) 15.5 (p) 0 (u) 19.1000003815 (l) 11.1999998093 (at) 16.8999996185 (io) 16.3999996185 (n') 17.3999996185 (s) -332.299987793 (w) 0 (e) 15.8999996185 (i) 0 (g) 15.8999996185 (h) 0 (t) 18.3999996185 (e) 0 (d) -329.3999938965 (d) 0 (e) 17.7000007629 (n) 0 (s) 17.2000007629 (i) 11.1999998093 (ty) -330.200012207 (o) 10.8999996185 (f) -333.799987793 (st) 12.8000001907 (a) 13.1000003815 (t) 0 (e) 16.8999996185 (s) -338.1000061035 (vs) 15.6999998093 (.) -331.6000061035 (e) 0 (n) 15.5 (e) 0 (r) 17.8999996185 (g) 0 (y) 17.7000007629 (.) ] TJ
0 -1.220600009 TD
[(T) 18.1000003815 (h) 0 (e) -313.6000061035 (i) 0 (n) 19.3999996185 (t) 0 (e) 16.8999996185 (g) 0 (r) 15.1999998093 (a) 0 (t) 16.8999996185 (i) 11.1999998093 (o) 10.8999996185 (n) -327.299987793 (o) 10.8999996185 (f) -322.200012207 (th) 12.6000003815 (e) -322.3999938965 (C) 11.6999998093 (OO) 17.3999996185 (P) -305.799987793 (c) 0 (u) 16.1000003815 (r) -18.3999996185 (ve) -315.6000061035 (up) -316.3999938965 (to) -315 (th) 18.3999996185 (e) -328.200012207 (F) 10.8999996185 (er) 17.8999996185 (mi) -312.799987793 (lev) 13.8000001907 (el) ] TJ
0 -1.2264000177 TD
(\() Tj
/F9 1 Tf
0.3124000132 0 TD
(E) Tj
7.3499999046 0 0 6.5324001312 65.1968002319 429.7889099121 Tm
(f) Tj
/F6 1 Tf
9.7999000549 0 0 9.7999000549 68.03150177 431.433013916 Tm
[(\)) -366.3999938965 (g) 0 (i) 21.6000003815 (v) 0 (e) 14.1000003815 (s) -361.299987793 (th) 18.3999996185 (e) -368.700012207 (t) 0 (o) 20.5 (t) 0 (a) 16.8999996185 (l) -364.799987793 (o) 10.8999996185 (v) 0 (e) 14.1000003815 (r) 0 (l) 21.7999992371 (a) 0 (p) -358.299987793 (p) 0 (o) 21.2999992371 (p) 0 (u) 13.3000001907 (l) 11.1999998093 (at) 16.8999996185 (i) 11.1999998093 (o) 0 (n) -356.8999938965 (o) 0 (f) -357.6000061035 (t) 0 (h) 18.3999996185 (e) -362.8999938965 (bo) 16 (nd) -357.5 (sp) 19.2999992371 (eci) 14.3000001907 (-) ] TJ
-1.1569999456 -1.2264000177 TD
[(fi) 18.7999992371 (ed) -254.1999969482 (an) 21.2999992371 (d) -261.5 (i) 0 (s) -251.6999969482 (a) -264.6000061035 (m) 11.5 (eas) 12.1000003815 (ur) 19.2999992371 (e) -258.799987793 (o) 0 (f) -253.5 (t) 0 (h) 18.3999996185 (e) -264.6000061035 (b) 10.8999996185 (o) 0 (n) 19.1000003815 (d) -261.5 (st) 18.6000003815 (re) 17.8999996185 (ng) 18.6000003815 (th) 12.6000003815 (.) ] TJ
0.8156999946 -1.220600009 TD
[(In) -468.700012207 (order) -471 (to) -471.200012207 (simulate) -473.6000061035 (the) -471.799987793 (FeNi) -471.700012207 (alloy) -472.6000061035 (contain) -12.3999996185 (ing) -467.700012207 (a) -455.5 (va-) ] TJ
-0.8156999946 -1.2264000177 TD
[(cancy,) -317.200012207 (it) -308.8999938965 (is) -309.5 (ne) -13.3999996185 (cessary) -318.200012207 (to) -309.200012207 (conside) -10.8999996185 (r) -307.6000061035 (the) -309.799987793 (inte) -9.8999996185 (raction) -316.6000061035 (between) ] TJ
T*
[(the) -373.5 (ext) -8.8999996185 (ended) -373 (na) -7.5999999046 (ture) -374.5 (of) -374.8999938965 (the) -373.5 (solid) -375.3999938965 (and) -379.1000061035 (the) -373.5 (local) -380 (character) ] TJ
0 -1.220600009 TD
[(of) -444.3999938965 (the) -448.700012207 (defe) -13.6999998093 (ct.) -447.700012207 (This) -438.8999938965 (require) -9.1000003815 (ment) -449.299987793 (can) -445.700012207 (be) -444.6000061035 (sat) -8.8000001907 (isfied) -446.6000061035 (with) -447.700012207 (a) ] TJ
0 -1.2264000177 TD
[(cell) -535.5999755859 (of) -531.0999755859 (rea) -15.3000001907 (sonable) -536.700012207 (size.) -538.0999755859 (A) -518.4000244141 (con) -8.3000001907 (ventional) -538.200012207 (FCC) -532.5999755859 (cell) -535.5999755859 ([20],) ] TJ
T*
[(constitu) -12.1000003815 (ted) -371.8999938965 (by) -369.299987793 (104) -368.6000061035 (\(Fe) -371.299987793 (and) -367.5 (Ni\)) -370.3999938965 (metal) -375.299987793 (atoms) -374 (\(50:50\)) -371.8999938965 (dis) -15.6999998093 (-) ] TJ
0 -1.220600009 TD
[(tributed) -332.3999938965 (in) -316.1000061035 (five) -337.3999938965 (close-pa) -12.1999998093 (cked) -325.3999938965 (FCC) -324.299987793 (\(111\)) -320.3999938965 (plan) -9.1999998093 (es) -18.3999996185 (,) -325.799987793 (w) 0 (a) -13 (s) -320.799987793 (used) ] TJ
0 -1.2264000177 TD
[(to) -552.200012207 (repres) -8.6000003815 (ent) -553.4000244141 (the) -552.799987793 (defe) -13.6999998093 (ct) -555.799987793 (and) -552.5999755859 (it) -8.1000003815 (s) -552.200012207 (envir) -8 (onment.) -559.299987793 (T) 12.3000001907 (h) 0 (e) -550.799987793 (se-) ] TJ
T*
[(le) -10.3000001907 (cted) -376.1000061035 (geome) -10.3000001907 (try) -365.8999938965 (for) -376 (each) -374.200012207 (plane) -372.1000061035 (wa) -13 (s) -367.1000061035 (a) -368.700012207 (triangl) -12.3999996185 (e) -368.700012207 (h) 0 (a) 10.3000001907 (ving) -374.1000061035 (an) ] TJ
0 -1.220600009 TD
[(initial) -392.700012207 (distance) -392.3999938965 (betw) -9.8999996185 (een) -382.1000061035 (pl) -7.3000001907 (anes) -384.700012207 (of) -386.5 (2.07) -387.799987793 -387.200012207 (The) -376.6000061035 (refer) -8.8000001907 (ence) ] TJ
0 -1.2264000177 TD
[(plane) -424.1000061035 (wa) -18.7999992371 (s) -419.1000061035 (the) -437.1000061035 (central) -424.3999938965 (one) -8.3000001907 (,) -418.3999938965 (which) -429.700012207 (contains) -431.5 (the) -431.299987793 (vacan) -9.3000001907 (cy.) ] TJ
T*
[(Durin) -7.4000000954 (g) -458.200012207 (the) -471.799987793 (calculation) -15.1999998093 (s) -20 (,) -458.799987793 (the) -471.799987793 (cell) -466.1000061035 (containing) -468.5 (the) -460.200012207 (hyd) -8.3000001907 (ro-) ] TJ
0 -1.220600009 TD
[(gens) -393.200012207 (wa) -13 (s) -384.3999938965 (optim) -10 (ized) -390.299987793 (at) -399.6000061035 (steps) -388.700012207 (of) -392.299987793 (0.02) -387.799987793 -391.200012207 (and) -384.8999938965 (con) -8.3000001907 (vergence) ] TJ
0 -1.2264000177 TD
[(in) -420.200012207 (energy) -423.200012207 (of) -421.200012207 (0.01) -422.5 (e) 53.5999984741 (V) 0 (.) -419.799987793 (The) -411.299987793 (isolat) -10.1000003815 (ed) -416.200012207 (Fe) ] TJ
7.3499999046 0 0 6.5324001312 214.7527008057 249.7888946533 Tm
(50) Tj
9.7999000549 0 0 9.7999000549 222.1228027344 251.4329986572 Tm
(Ni) Tj
7.3499999046 0 0 6.5324001312 232.1573944092 249.7888946533 Tm
(50) Tj
9.7999000549 0 0 9.7999000549 243.6094055176 251.4329986572 Tm
[(system) -426.3999938965 (wa) -13 (s) ] TJ
-19.0732002258 -1.2264000177 TD
[(studi) -8.8999996185 (ed,) -331.299987793 (and) -332.799987793 (it) -332 (contained) -341.799987793 (one) -332.200012207 (and) -332.799987793 (two) -335.3999938965 (H) -329.200012207 (atoms) -32.7000007629 (,) -325.799987793 (res) -7.9000000954 (pe) -11.1999998093 (ct) 16.8999996185 (-) ] TJ
0 -1.220600009 TD
[(ively.) -368.700012207 (After) -367.700012207 (determ) -12.6999998093 (ining) -367.200012207 (the) -367.700012207 (most) -375.5 (stab) -9.5 (le) -363.200012207 (position) -369.799987793 (for) -370.200012207 (the) ] TJ
0 -1.2264000177 TD
[(H) -433.299987793 (atoms) -431.799987793 (insid) -7.9000000954 (e) -432.299987793 (the) -442.8999938965 (cell,) -433.299987793 (the) -437.1000061035 (ele) -14.6000003815 (ctronic) -438.1000061035 (structure) -439.200012207 (of) -432.799987793 (the) ] TJ
T*
[(FeNi) -8.8999996185 (-HH) -300.1000061035 (sys) -9.3999996185 (tem) -301.299987793 (wa) -13 (s) -303.3999938965 (compu) -9 (ted.) ] TJ
/F1 1 Tf
10.3000001907 0 0 10.3000001907 304.7243041992 468.9637145996 Tm
[(Results) -304.6000061035 (and) -307.5 (discussion) ] TJ
/F6 1 Tf
9.7999000549 0 0 9.7999000549 304.7243041992 456.9447937012 Tm
[(The) -330.299987793 (H) -334.8999938965 (position) -11.1000003815 (s) -332.299987793 (o) 0 (f) -334.3999938965 (low) -9.8000001907 (er) -335 (energy) -342.200012207 (corresp) -9.1999998093 (ond) -335 (to) -338.1000061035 (the) -338.700012207 (zone) ] TJ
T*
[(close) -347.6000061035 (to) -349.700012207 (the) -356.1000061035 (vacancy) -353.299987793 (\() -19.2999992371 (V) 0 (;) -344.6000061035 (see) -346.6000061035 (Figure) -351.5 (1\).) -342.6000061035 (The) -341.8999938965 (absorption) -352.299987793 (is) ] TJ
0 -1.220600009 TD
[(a) -328.200012207 (favorable) -325.1000061035 (pro) -8.6999998093 (cess;) -327.8999938965 (for) -329.700012207 (such) -336.3999938965 (absorption,) -336.799987793 (the) -333 (total) -333.1000061035 (energy) ] TJ
0 -1.2264000177 TD
[(differ) -9.1000003815 (ence) -438.3999938965 (is) -436.799987793 (negat) -9.1999998093 (ive.) -439.299987793 (The) -428.6000061035 (mini) -9.8999996185 (mum) -436.799987793 (vacan) -9.3000001907 (cy-hy) -10.1999998093 (drogen) ] TJ
T*
[(distances) -366.1000061035 (are) -356.6000061035 (1.32) -358.799987793 -356.3999938965 (\() -25.1000003815 (V) 33.2999992371 (-) 0 (H) ] TJ
7.3499999046 0 0 6.5324001312 413.0078125 407.3385009766 Tm
(I) Tj
9.7999000549 0 0 9.7999000549 415.4455871582 408.9259033203 Tm
[(\)) -354.8999938965 (a) 0 (n) -7.5999999046 (d) -354.1000061035 (1.23) -358.799987793 -356.3999938965 (\() -19.2999992371 (V) 27.5 (-) 0 (H) ] TJ
7.3499999046 0 0 6.5324001312 492.321105957 407.3385009766 Tm
(II) Tj
9.7999000549 0 0 9.7999000549 497.2533874512 408.9259033203 Tm
[(\),) -356.700012207 (respe) -19.1000003815 (ct) 16.8999996185 (-) ] TJ
-19.6459999084 -1.220600009 TD
[(ively.) -536.4000244141 (When) -533.4000244141 (two) -532.0999755859 (hyd) -8.3000001907 (rogen) -531.0999755859 (atoms) -536 (are) -530.200012207 (pres) -9.1000003815 (ent) -9.6000003815 (,) -534.0999755859 (the) -529.5999755859 (H-) ] TJ
0 -1.2264000177 TD
[(vacan) -9.3000001907 (cy) -384.5 (distance) -392.3999938965 (is) -384.700012207 (littl) -10.6999998093 (e) -380.299987793 (big) -7.9000000954 (ger) -382.5 (\(0.09) -389.700012207 -387.299987793 (compa) -10.3999996185 (red) -382.5 (with) ] TJ
T*
[(the) -599.0999755859 (syste) -9.8999996185 (m) -595.9000244141 (contain) -12.3999996185 (ing) -594.9000244141 (one) -604.0999755859 (hydrogen) -603 (atom) -602.799987793 (and) -598.9000244141 (is) -598.799987793 (in) ] TJ
0 -1.220600009 TD
[(agree) -9.1000003815 (ment) -478.200012207 (with) -482.5 (getting) -482.799987793 (less) -478.3999938965 (repu) -9.3000001907 (lsion) -481.700012207 (between) -484.5 (the) -477.6000061035 (hy-) ] TJ
0 -1.2264000177 TD
[(droge) -8.3000001907 (ns.) -349.1000061035 (On) -350.5 (the) -350.299987793 (othe) -9.6999998093 (r) -348.1000061035 (hand,) -349 (the) -356.1000061035 (energy) -353.799987793 (of) -351.799987793 (two) -352.700012207 (H) -346.5 (atoms) ] TJ
T*
[(within) -480.3999938965 (one) -488.3999938965 (vacan) -9.3000001907 (cy) -477.1000061035 (is) -477.299987793 (very) -477.1000061035 (close) -480.700012207 (to) -477 (the) -477.6000061035 (energ) -8.3000001907 (y) -472.799987793 (o) 0 (f) -473.299987793 (one) ] TJ
0 -1.220600009 TD
[(H) -479.6000061035 (atom) -481.299987793 (with) -482.5 (a) -467 (vacan) -9.3000001907 (cy.) -478.8999938965 (The) -474.8999938965 (energy) -481.1000061035 (differ) -9.1000003815 (ence) -478.8999938965 (is) -477.299987793 (only) ] TJ
0 -1.2264000177 TD
[(0.03) -538.200012207 (e) 53.5999984741 (V) 0 (.) -535.5 (This) -531.5 (result) -539.4000244141 (indicat) -9.8999996185 (es) -533.299987793 (tha) -9 (t) -534.200012207 (there) -534.9000244141 (is) -535.200012207 (a) -536.5 (possible) ] TJ
T*
[(compe) -10.3999996185 (tition) -361.5 (betw) -9.8999996185 (een) -358.8999938965 (the) -361.8999938965 (forma) -10 (tion) -359.200012207 (of) -363.3999938965 (anothe) -11.5 (r) -353.8999938965 (V) 27.5 (-H) -358.5 (pair) ] TJ
0 -1.220600009 TD
[(and) -483.200012207 (the) -489.200012207 (forma) -10 (tion) -486.5 (of) -484.8999938965 (a) -397.6000061035 (V) 27.5 (-H) ] TJ
7.3499999046 0 0 6.5324001312 425.8771057129 287.3196105957 Tm
(2) Tj
9.7999000549 0 0 9.7999000549 434.3243103027 288.9637145996 Tm
[(complex.) -489.700012207 (In) -486 (gener) -8.3000001907 (al,) -486.6000061035 (the) ] TJ
ET
0 0 0 1 K
1 J
1 j
0 w
10 M
[] 0 d
1 i
q
1 0 0 1 56.6930007935 158.3999938965 cm
0 0 m
233.858001709 0 l
233.858001709 -0.1700000018 l
0 -0.1700000018 l
B*
Q
290.550994873 60.9449996948 -233.858001709 0.1700700074 re
B*
q
1 0 0 1 159.9869995117 145.0769958496 cm
0 0 m
-103.2939987183 0 l
-103.2939987183 0.1700000018 l
0 0.1700000018 l
0 0 l
B*
Q
258.5199890137 145.0769958496 -98.5319976807 0.1700599939 re
B*
290.550994873 145.0769958496 -32.03099823 0.1700599939 re
B*
BT
/F1 1 Tf
9 0 0 9 56.6929016113 173.4235992432 Tm
[(Table) -302.3999938965 (1) -298.3999938965 (The) -302.3999938965 (indicated) -299.799987793 (major) -301.8999938965 (metal-metal) -301.200012207 (overlap) ] TJ
0 -1.2220000029 TD
[(population) -300.3999938965 (values) -301.700012207 (before) -305.8999938965 (and) -300.799987793 (after) -300.6000061035 (hydrogen) -300.8999938965 (adsorption) ] TJ
/F5 1 Tf
7.9998998642 0 0 7.9998998642 159.9873962402 149.2723999023 Tm
0 0 0 rg
[(With) -298.3999938965 (H) -9333.2998046875 (Free) -294.5 (of) -295.299987793 (H) ] TJ
/F3 1 Tf
-12.9118995667 -1.6440999508 TD
(Fe) Tj
5.9998002052 0 0 5.3324999809 64.176399231 134.7590026855 Tm
(I) Tj
7.9998998642 0 0 7.9998998642 65.4235992432 136.1197052002 Tm
(-Fe) Tj
5.9998002052 0 0 5.3324999809 75.2314987183 134.7590026855 Tm
(Inn) Tj
7.9998998642 0 0 7.9998998642 165.5433044434 136.1197052002 Tm
[(0.01) -11223.900390625 (0.24) ] TJ
-13.6063995361 -1.7503999472 TD
(Fe) Tj
5.9998002052 0 0 5.3324999809 64.176399231 120.755897522 Tm
(II) Tj
7.9998998642 0 0 7.9998998642 66.6708984375 122.1165008545 Tm
(-Fe) Tj
5.9998002052 0 0 5.3324999809 76.4786987305 120.755897522 Tm
(IInn) Tj
7.9998998642 0 0 7.9998998642 165.5433044434 122.1165008545 Tm
[(0.11) -11223.900390625 (0.25) ] TJ
-13.6063995361 -1.7503999472 TD
(Ni) Tj
5.9998002052 0 0 5.3324999809 63.4393997192 106.7527008057 Tm
(I) Tj
7.9998998642 0 0 7.9998998642 64.6865997314 108.1134033203 Tm
(-Ni) Tj
5.9998002052 0 0 5.3324999809 73.7007980347 106.7527008057 Tm
(Inn) Tj
7.9998998642 0 0 7.9998998642 165.5433044434 108.1134033203 Tm
[(0.26) -11223.900390625 (0.33) ] TJ
-13.6063995361 -1.7503999472 TD
(Ni) Tj
5.9998002052 0 0 5.3324999809 63.4393997192 92.7496032715 Tm
(II) Tj
7.9998998642 0 0 7.9998998642 65.9338989258 94.1102981567 Tm
(-Ni) Tj
5.9998002052 0 0 5.3324999809 74.9479980469 92.7496032715 Tm
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