Thermodynamic Modelling of FeS2

B ' %;ab initio )(" 344<465$ * '(,- )(' , :- )(' ' '/' $ (,- " +' &' )(3: 4:<4E5Figure 4.1 + ' c/& ( " , " , $;' ,:6 $ ' *? '; 3-75F' ;, :: '' ' ( , :8 '? ' ' '& ,G ;' *' * '+'H' / ,G ; <I & 3-45 'Ê ˆ - — + + Y = YÁ ˜V E rr :4"—i - J i+ " V& & rij i j * +9 ; :4$ ' ,G ;+ '* ' 1K * '; ; Iab initio & 1 1<( + /' 1 ' +&&)( 1<( +&$ )(& " ;rr"" '' & /3--5È ˘- =Í ˙Î ˚Ú 63 "5 " 7 " E rd r l rdr r rr :-"L J l *& ' &E3rr)5 + M , 3-65 ' ab initio rr) ; M <, *n / ' & Vr" * ,, )+ M <, M,"*=  - " - "i ir yr r :6"Vr" 'Ï ¸= + + +Ì ˝ Ó ˛Ú4 3 5 3 5 " " 3 "5 3 5- E T V V r Er r r r rr r r ::"T3rr)5 + V&r" & " V1 1< E&3rr)5 &/ &,& E&3rr)5 / + & E&3rr)5 + &E3rr)5 B M, M <, M," ; NŸÏ ¸ + =Ì ˝Ó ˛ " " "KS i i iT V f e fr r r :8"VKS ; :: M, ; ' / * ,("' )(E&3rr)5 E&3rr)5 N (1) $ & J)%"F '&/ r ;r J)% (2) # B & ##%" E&3rr)5 —rr) r ##% ' '+ / "( '' ' J)% '' ##%' ' 3-:5 (3) 1 )(/1( E&3rr)5 & & ' 1(& / % &6JO 3-85 , /'& 3-C5, :8 )(B &9 9E4" &< 'K ab initio + K%," ( ' 4E % ')( ' 3-D5$ ' ;' ' ## 'GT P V" > U < TS @ PV :C"$ &P 7" GP T" 1 B AT"AT" > U < TS :D"(; & 3-= -E5$" 367 645 (" /'36- 665 # <'B & '+3C -D5 *' F '' P+ J, 3675L & * #GT P V" > E7 @ F' T" < TS * @ PV :="E7 T >7 ; F' ' S * * 1 B & ; := B F' ' 3-= -E5• È ˘Ê ˆ= Í ˙Á ˜Ë ¯Î ˚Ú" - -F kT g kT ww :E"gw" % F' B *Sconig 'S * > k $ W :47"* ; L '36: 685 36C 6D5 36=<6E5% ; ' ''; '; 2+ 3:75( /* "& & &'$' +? 36451 '1 Hl"( ) ( ) =" 4H H r rl l l :44"H7 1 " 7ir i L (+ J? '; N∂= = = - ∂Ú" 7" 4"H F F dl l l ll :4-"' '3:4 :-5 3:653::5 3:8536- 665 '3:C 6-53:D5 * 3: 4D<4= :E5 & 387<865 $# ' 'x & + N= + + + +7 + x x x x x xG G G G G G :46"$( ) È Í= D + - + ÍÎ˘Ê ˆ ˙+ + +Á ˜ ˙Á ˜Ë ¯ ˚7 7 " 4 " "" " "M G G T e q f T p g Tw h T n a T l Tq q qj j q jg m l m re m n h m:4:"M x $ xG& / /' q * i &iT m"F xG & / /' p lxjT, m" * jF xG & / /' w exkT m" * kF xG &+ ntx a x l $ T e ' *'= + Âf Pe B R Bs :48"' * *sxiT, m" + B7 R & P& ' gxiT m" lxjT, m"exkT m" sxiT, m" q p w fi gj hk ' B * B* fi > gj > + hk > 4";(' ;" " $' * '* frozen bulk terminations + + 38:5*/ $ ( :-"$$ (:-" + ? +'$$$ ( :-"'& // $ $$ 'g -E nEA :4C"EI " + n +AFigure 4.2 , * + $ $$ $$$$$$+N '*) ' ' '3885N4 * *- */ +/ + *' '+ /+;& /*1 ' '' .* +0 $$$* *" ' %B'&)(/& '/ '/ Q'B 1 ')( 9/ $" '+ '$$$ %' // * '"/ ,' ' +' '' ' 1<( + &"&' . 0' '" '; &B ,*9 )(/(,- &/B '/ IB* ' -7738C5 1 ' '* N& 477" " 444"-47"& 447" ' )/$ ( :6 & 477" 447"444" -47"& ' 477"Figure 4.3 & (,- " & ' 477" + $$ $$$, $$ ( :6 477"477"/, 477"/( 477"/,2$$$477"/, $$ N /%+447" 444" -47" +/.,/(/, ,/(/,0* )( / 134D 8D5 /. & 0B +/ * '& ' *'' ;477" AA 444" A -47" A 447" 477"& 47C R<- 444"4:7 R<-"' /'+ 1 '+/&B. 0/ %", :66"P 3:5 477"447" 444" -47" )(;1 34D8D5 :4Table 4.1 (,- " )(Surface energy (J/m2)Barnard and Russo [4]Hung et al. [17, 57]477" 478 47C447" 4C7 4C=444" 4-E 4:7-47" 4:= 487$ P 34E5 % 38=5 &'//& & ( , S'B & QF ,-' ; '& )(' , + F/ (,- ; ,- ' 38=5( ) = - + - -4 - " "- T p G N N NA g m m :4D"Nii i / '34E5N( )È= - + -΢¥ - - D + - ˚4 " "-"P T E N N N AH N N k T Pg mm m :4="9 Ei & i, Ai mi i Hf + kb B PS- S- T ' PS- ; S- (D< < -H Pk T :4E"9 ; :4E / /' ' PS-' L '&34E5/ ( ," ( ::Figure 4.4 , & / " 477"N, " 477"N( " 444"N,'" 444"N( 447" -47"477"NT 444"NT, ( P 34E5 U-77E" P ,;'( ,- ' (,- '' ,/ (/ %38=5 ,/ 477"& ,/,/ ' /,/ -47" 444"" '' '+ 'L ; :4: :48 P 3: 4E5)(" ;*$ +; :4C"*' 36-5&B V47: "( :8< 'F 8" 8"8" 8" 8" *8" 8"477" 444"447" -47" ( ; :4::48 ' ;# N ;" + B7" gi" & Pex" si" ' ' 4 '" '' :-Figure 4.5 % (,- P P34E5 U -77E" P , ,$Table 4.2 ; :4:( :C '( :8 ;:4: :48" ' *N AA A AA AFigure 4.6 ( (,- +' A)X P 34E5U -77E" P ,$ * ( :8*i 1+&B' ' '''+ " +(,- &; :4= ; :4: L( :8 ' 68/( :D( :D ,/ 34E5' '' ( := ' ( :D' "' ""Figure 4.7 ( 68 (,- ( :8 +,/ P34E5 U -77E" P ,Figure 4.8 ( 68 (,- ( :8 +" 4-7 M "677 M " :=7 M P 34E5U -77E" P ,( ( := 4-7 M"'&/& ( :=<"PS- * ; :4E ( * '" ' (/' ' PS-" ' ,/ ' 'PS-" ( :=" L ,/" '$ ' ' ;; 9 )('' + "'(&+'+ + ) %4 K ) R J % P 4EE4" NSci. Progr. Edinburgh, 75 6D4<6==- ! R 1 % P , O '+ $ -77-" (/(,- Phys. Rev. B 65 78:47D6 J+ R 1 % ( , ( 4E=E" ,Anal. Chem., 334 ::4<::C: % , P , -77D" ,(,- J. Phys. Chem. C 111, 44D:-8 (' ) , ) -77=" !

Перевод пока недоступен