The Electronic Structure and Phase Stabilities of Metallic Alloys
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"1-1.11. \\ills Pilysics
A. Barbieri" F.J. Pinski? G.JI. Stocks.h
Laboratory.-University
D.D. Jolnsoni*/ W.A. Shelton4l
of Bristol. Bristol BSS ITL. i.K.
Santdia Na.t.itinal I Laboratories. Livermlore, California 94551-0969. LU.S.A.
"NI eaials and
(eral'aics
317Z31. UI.S.A.
"Di'l).t't.;llleil . of
Division, Oak Ridge National Laboratory. Oak Ridge. 1(,1inesse'
Phys(ics. Uniiversity of (jiniciinat•i. (Cincinntati, Ohio 45221. U.S.A.
Abstract Coiidensed ma.tter consists of positively charged atoniic nu1iclei and the elvctroji glej" which holns iiheiil togel her. Although it, is at tractive to a.t.t.eiiipt. to oilodl it, I)y nieitral at int eracting via. relatively weak pairwise 'eff'ctive in,-aclis" il gvnjls era Ithis call not lie doile with im)nllity. Usa~lly. such phenomneological aplproaches I nak down it(Ie to proliferation of adjusta)ble iparameters. Evidently this indermliles I)ot I the piredictive atid ilnterliretla.tive power of lihe anallysis. Hence. thlere is ino su1)stimlute to forging a. paralmeter-free and qnuua.nita-tive Itheory of the complex degenerate Fermi liquid 'glue' to complement, phenomenologica.l calcalations. Snlch theory is the genera.! a.imn of 'first-principles' calculations of the electronic structure. This ta.lk will concern past present and future first-principles calculations relevant it the st-a-te of' compositiona.l order in metallic alloyvs. Specia.l attention will hi. paid i.to phaase insta bilities induced h)y Fermi Surface effects.
1
Introduction
Ihe prob)lem of allo
Phase Diagraimus [1] is one of the oh lest. in Physics. Chemistry and hNIt.allirgy. and it. is of abiding tecliinological interest. Tluiis. it, is tiot. surl)pisinig that t-here axe miamniv al•lprloaches to it. One can seek to correla.te cry'stal structure anmd comnpositiotnal o,'diir with significant, paxrameters like atlomic sizes, elect-rom egalivities aid elec troi p)er *Suplioriod by D)epart.muent. of Energy. Basic Elnergy Sciences. Division of Material Scieinces. t \\ork stihport.ed by Deatirliniett. of Energy. Conservation atnd ienewalle Energy. Otlice of It)husI.,ial 'leochnilogies. Advanced lIndustrial Mat-erials, wider sulwoaitract. 1)EACtti.0-8,40I21,('ttU with MartinMarietta E•iergy Syst.enils W\ork support-ed by Detpartmnent of Energy, Basic EIirgy Sci6uces, Division of Material Sciences. raider subcontract. L)EAC05-840R21400 with Martin-Miariett.a Energy Systems. Pesent. address: Naval Research Laboratory, \Vashiilgt.on DC. SWork snupported by Departiient of Energy, Basic Eniergy Sciences, Division of Material Sciences, indier sn bcontract. DEAC05-84O0R2I4tt with Martin-NIariet.ta. Energy Systems, and l)y a grant of comntiter t.ime at. N EI1SC from I)OE,-IIES-DNIS
Mat. Res. Soc. Symp. Proc. Vol. 186. @1991 Materials Research Society
atottm ratios. This was the approach of 11utne-Rfot~hery [2] Da.rken a.nd Cu"rr [3] aid this is the liMe of axrgumitci followed b y ichedema, [1] amnd Pettilfor [.5] ill much of thejir curre'it. work. Altoeriat~ivelv. otne call afttiemlh. to fit, the avay
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