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Hume-Rothery Rules for Structurally Complex Alloy Phases PDF

358 Pages·2010·5.98 MB·English
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Hume-Rothery Rules for Structurally Complex Alloy Phases Uichiro Mizutani Nagoya Industrial Science Research Institute Japan Boca Raton London New York CRC Press is an imprint of the Taylor & Francis Group, an informa business A TAYLOR & FRANCIS BOOK CRC Press Taylor & Francis Group 6000 Broken Sound Parkway NW, Suite 300 Boca Raton, FL 33487-2742 © 2011 by Taylor and Francis Group, LLC CRC Press is an imprint of Taylor & Francis Group, an Informa business No claim to original U.S. Government works Printed in the United States of America on acid-free paper 10 9 8 7 6 5 4 3 2 1 International Standard Book Number-13: 978-1-4200-9059-8 (Ebook-PDF) This book contains information obtained from authentic and highly regarded sources. Reasonable efforts have been made to publish reliable data and information, but the author and publisher cannot assume responsibility for the validity of all materials or the consequences of their use. 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CCC is a not-for-profit organization that provides licenses and registration for a variety of users. For organizations that have been granted a photocopy license by the CCC, a separate system of payment has been arranged. Trademark Notice: Product or corporate names may be trademarks or registered trademarks, and are used only for identification and explanation without intent to infringe. Visit the Taylor & Francis Web site at http://www.taylorandfrancis.com and the CRC Press Web site at http://www.crcpress.com Table of Contents Preface, xi Chapter 1 ◾ I ntroduction 1 1.1 What Is the DefInItIon of the hume-RotheRy Rules? 1 1.2 hIstoRIcal suRvey of chemIstRy anD metalluRgy 6 1.3 hIstoRIcal suRvey of cRystallogRaphy 1 1 1.4 hIstoRIcal suRvey of physIcs 1 4 RefeRences 1 7 Chapter 2 ◾ c hemical Bonding and phase Diagrams in alloy phase stability 21 2.1 cohesIve eneRgy of a solID 21 2.2 fRee eneRgy of foRmatIon anD enthalpy of foRmatIon 2 6 2.3 KInetIc eneRgy of electRons anD the Role of the pseuDogap 3 0 RefeRences 34 Chapter 3 ◾ e arly theories of alloy-phase stability 37 3.1 mott-Jones moDel foR alpha-, Beta-, anD gamma-BRasses 3 7 3.2 the moDel of Jones (I) 3 8 3.3 the moDel of Jones (II) 4 4 RefeRences 46 v vi   ◾   table of contents Chapter 4 ◾ f irst-principles Band calculations using the muffin-tin potential 49 4.1 fIRst-pRIncIples BanD calculatIons veRsus the hume-RotheRy electRon concentRatIon Rule 4 9 4.2 oRIgIn of the pseuDogap: oRBItal hyBRIDIzatIons veRsus fsBz InteRactIons 5 0 4.3 What aRe fIRst-pRIncIples BanD calculatIons? 5 5 4.4 all-electRon BanD calculatIons WIthIn the muffIn-tIn appRoxImatIon 5 7 4.5 Wave functIons InsIDe anD outsIDe the mt spheRe 6 1 4.6 oRthogonalIty conDItIon WIth coRe electRon states 6 3 4.7 KKR-asa equatIon 6 5 4.8 lIneaRIzatIon methoD 7 0 4.9 lmto-asa methoD 7 4 4.10 extRactIon of spd-d oRBItal hyBRIDIzatIons In the lmto-asa methoD 8 1 4.11 apW methoD 8 5 4.12 lapW methoD 8 8 RefeRences 95 Chapter 5 ◾ h ume-Rothery electron concentration Rule concerning the α/β phase transformation in cu-x (x = zn, ga, ge, etc.) alloy systems 9 7 5.1 staBle fcc-cu veRsus metastaBle Bcc-cu 9 7 5.2 fIRst-pRIncIples BanD calculatIons foR fcc- anD Bcc-cu In lIteRatuRe 9 8 5.3 flapW electRonIc stRuctuRe calculatIons foR fcc- anD Bcc-cu 9 9 5.4 total-eneRgy anD valence-BanD stRuctuRe eneRgy 102 table of contents   ◾   vii 5.5 Dos foR fcc- anD Bcc-cu 106 5.6 RelatIve staBIlIty of the α- anD β-phases In cu-x (x = zn, ga, ge, etc.) alloy systems 109 5.7 summaRy 117 RefeRences 119 Chapter 6 ◾ s tructure of structurally complex metallic alloys 121 6.1 What aRe stRuctuRally complex alloys? 121 6.2 gamma-BRasses 125 6.3 1/1-1/1-1/1 appRoxImants 129 RefeRences 137 Chapter 7 ◾ s tabilization mechanism of gamma-Brasses characterized by a fsBz-Induced pseudogap 139 7.1 staBIlIzatIon mechanIsm DRIven By a fsBz- InDuceD pseuDogap 139 7.2 flapW BanD calculatIons foR cu zn anD 5 8 cu al gamma-BRasses 140 9 4 7.3 extRactIon of the fsBz InteRactIon at the symmetRy poInts N of the BRIllouIn zone 143 7.4 the hume-RotheRy staBIlIzatIon mechanIsm foR cu zn anD cu al gamma-BRasses 151 5 8 9 4 7.5 e/a DepenDent physIcal pRopeRtIes of noBle metal alloys 156 7.6 cu-zn anD cu-cd gamma-BRasses In solID solutIon Ranges 159 7.7 cu-al anD cu-ga gamma-BRasses In solID solutIon Ranges 164 7.8 summaRy 170 RefeRences 171 viii   ◾   table of contents Chapter 8 ◾ s tabilization mechanism of gamma- Brasses characterized by Increasing orbital hybridizations: Role of d-states-mediated- fsBz Interactions 173 8.1 gamma-BRasses In gRoup (II) 173 8.2 tm-zn (tm = ni, pd, co, anD fe) gamma-BRasses 174 8.2.1 Construction of the Model Structure 174 8.2.2 Electronic Structure Calculations and Stabilization Mechanism 175 8.2.2.1 Ni Zn and Pd Zn Gamma-Brasses 175 2 11 2 11 8.2.2.2 Co Zn and Fe Zn Gamma-Brasses 183 2 11 2 11 8.3 al v gamma-BRass 191 8 5 8.3.1 Construction of the Model Structure 191 8.3.2 Electronic Structure Calculations and Stabilization Mechanism 192 8.4 ag-li gamma-BRass 199 8.4.1 Construction of the Model Structure 200 8.4.2 Electronic Structure Calculations 200 8.4.3 Stabilization Mechanism 203 8.5 ni-zn anD co-zn gamma-BRasses In solID solutIon Ranges 210 8.6 summaRy 213 RefeRences 214 Chapter 9 ◾ s tabilization mechanism of 1/1-1/1-1/1 approximants 217 9.1 electRonIc stRuctuRe of 1/1-1/1-1/1 appRoxImants 217 9.2 al-mg-zn 1/1-1/1-1/1 appRoxImant 219 9.2.1 Construction of the Model Structure 219 9.2.2 Electronic Structure Calculations 221 9.2.3 Stabilization Mechanism 223 table of contents   ◾   ix 9.3 al-li-cu 1/1-1/1-1/1 appRoxImant 231 9.3.1 Construction of the Model Structure 231 9.3.2 Electronic Structure Calculations 232 9.3.3 Stabilization Mechanism 233 9.4 al-cu-tm-si (tm = fe oR Ru) 1/1-1/1-1/1 appRoxImants 236 9.4.1 Construction of the Model Structure 236 9.4.2 Electronic Structure Calculations and Stabilization Mechanism 238 9.4.2.1 LMTO-ASA Band Calculations 238 9.4.2.2 FLAPW Band Calculations 241 9.5 al-Re-si 1/1-1/1-1/1 appRoxImant 244 9.5.1 Atomic Structure Free from Chemical Disorder 244 9.5.2 Electronic Structure Calculations 244 9.6 Role of vacancIes to maIntaIn a constant e/uc In the 1/1-1/1-1/1 appRoxImants 245 9.7 summaRy 246 RefeRences 247 Chapter 10 ◾ t he Interplay and contrasts Involved in the chemistry, physics, and crystal structures of alloys and compounds 249 10.1 e/a oR VEC as an electRon concentRatIon paRameteR 249 10.2 exIstIng pRoposals on e/a foR the tRansItIon metal element 253 10.3 hume-RotheRy plot foR the B2-compounDs 255 10.4 (e/a) value foR the tRansItIon metal tm element In the peRIoDIc taBle 261 10.5 physIcs BehInD the matchIng conDItIon 262 10.6 unIveRsal test of the matchIng conDItIon 269 10.7 oRBItal hyBRIDIzatIons veRsus fsBz InteRactIons 273

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With a history that reaches back some 90 years, the Hume-Rothery rules were developed to provide guiding principles in the search for new alloys. Ultimately, the rules bridged metallurgy, crystallography, and physics in a way that led to the emergence of a physics of the solid state in 1930s, althou
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