nach oben

Journal of Materials Science

Erschienen in:

19.10.2015 | Original Paper

Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum

verfasst von: Olena Lenchuk, Jochen Rohrer, Karsten Albe

Erschienen in: Journal of Materials Science | Ausgabe 4/2016

Einloggen

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config

KI-gestützte Suche

Aus

Abstract

We investigate the influence of Zr and Si segregation on the cohesive strength of grain boundaries (GBs) in molybdenum using density functional theory calculations. A tilt \(\Sigma \)5(310)[001] and twist \(\Sigma \)5[001] GB in bicrystal geometry are chosen as structural models. We determine the site preference of Zr and Si for segregation in these GBs and define the segregation energy. We quantify the effect of solutes on the stability of the GBs against brittle fracture by means of the Griffith criterion (work of separation). Additionally, the intrinsic bond strength of the GB containing a solute is quantified by means of the theoretical strength. The results show that Zr and Si tend to segregate at the GBs if the low-energy insertion sites are available. However, the work of separation is decreased by the presence of Zr and Si and even in the presence of oxygen, there is no increase of the Griffith energy. Contributions of strain and chemical energy are analysed in order to explain our findings.

Vorheriger Artikel Impact of deposition conditions on the crystallization kinetics of amorphous GeTe films

Nächster Artikel Monte Carlo simulation of grain growth and welding zones in friction stir welding of AA6082-T6

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Nur mit Berechtigung zugänglich

Miller MK, Bryhan AJ (2002) Effect of Zr, B and C additions on the ductility of molybdenum. Mater Sci Eng A 327(1):80–83. doi:10.1016/S0921-5093(01)01880-9 CrossRef

Chakraborty SP, Banerjee S, Sharma IG, Paul B, Suri AK (2009) Studies on the synthesis and characterization of a molybdenum-based alloy. J Alloy Compd 477:256–261. doi:10.1016/j.jallcom.2008.10.093 CrossRef

Saage H, Krüger M, Sturm D, Heilmaier M, Schneibel JH, George E, Heatherly L, Somsen C, Eggeler G, Yang Y (2009) Ductilization of Mo–Si solid solutions manufactured by powder metallurgy. Acta Mater 57(13):3895–3901. doi:10.1016/j.actamat.2009.04.040 CrossRef

Jung J, Zhou N, Jian L (2012) Effects of sintering aids on the densification of Mo–Si–B alloys. J Mater Sci 47(24):8308–8319. doi:10.1007/s10853-012-6815-2 CrossRef

Schneibel JH, Tortorelli PF, Ritchie RO, Kruzic JJ (2005) Optimization of Mo–Si–B intermetallic alloys. Metall Mater Trans A 36:525–531. doi:10.1007/s11661-005-0166-4 CrossRef

Fan J, Lu M, Cheng H, Tian J, Huang B (2009) Effect of alloying elements Ti, Zr on the property and microstructure of molybdenum. Int J Refract Met H 27:78–82. doi:10.1016/j.ijrmhm.2008.03.006 CrossRef

Geller CB, Smith RW, Hack JE, Saxe P, Wimmer E (2005) A computational search for ductilizing additives to Mo. Scripta Mater 52:205–210. doi:10.1016/j.scriptamat.2004.09.034 CrossRef

Schneibel JH, Kramer MJ, Ünal O, Wright RN (2001) Processing and mechanical properties of a molybdenum silicide with the composition Mo–12Si–8.5B (at.%). Intermetallics 9(1):25–31. doi:10.1016/S0966-9795(00)00093-5 CrossRef

Nieh TG, Wang JG, Liu CT (2001) Deformation of a multiphase Mo–9.4Si–13.8B alloy at elevated temperatures. Intermetallics 9(1):73–79. doi:10.1016/S0966-9795(00)00098-4 CrossRef

10.

Schneibel JH, Kramer MJ, Easton DS (2002) A Mo–Si–B intermetallic alloy with a continuous \(\alpha \)-Mo matrix. Scripta Mater 46(3):217–221. doi:10.1016/S1359-6462(01)01227-1 CrossRef

11.

Van der Ven A, Ceder G (2004) The thermodynamics of decohesion. Acta Mater 52:1223–1235. doi:10.1016/j.actamat.2003.11.007 CrossRef

12.

Watanabe T (2011) Grain boundary engineering: historical perspective and future prospects. J Mater Sci 46(12):4095–4115. doi:10.1007/s10853-011-5393-z CrossRef

13.

Hiraoka Y, Irie H, Okada M (1984) Tensile properties of electron-beam-welded Mo–Nb, Mo–Zr and Mo–Re alloys. J Jpn Weld Soc 2(1):154–159CrossRef

14.

Mousa M, Wanderka N, Timpel M, Singh S, Krüger M, Heilmaier M, Banhart J (2011) Modification of Mo–Si alloy microstructure by small additions of Zr. Ultramicroscopy 111:706–710. doi:10.1016/j.ultramic.2010.12.002 CrossRef

15.

Krüger M, Franz S, Saage H, Heilmaier M, Schneibel JH, Jéhanno P, Böning M, Kestler H (2008) Mechanically alloyed Mo–Si–B alloys with a continuous \(\alpha \)-Mo matrix and improved mechanical properties. Intermetallics 16:933–941. doi:10.1016/j.intermet.2008.04.015 CrossRef

16.

Schneibel JH, Brady MP, Meyer HM, Horton JA, Kruzic JJ, Ritchie RO (2005) Mo–Si–B alloy development. In: 19th annual conference on fossil energy materials, Knoxville, TN

17.

Lemberg JA, Middlemas MR, Weingärtner T, Gludovatz B, Cochran JK, Ritchie RO (2012) On the fracture toughness of fine-grained Mo–3Si–1B (wt.%) alloys at ambient to elevated (1300 \(^\circ \)C) temperatures. Intermetallics 20(1):141–154. doi:10.1016/j.intermet.2011.09.003 CrossRef

18.

Burk S, Gorr B, Trindade VB, Christ H-J (2010) Effect of Zr addition on the high-temperature oxidation behaviour of Mo–3Si–1B alloys. Oxid Met 73:163–181. doi:10.1007/s11085-009-9175-9 CrossRef

19.

Cook B, Bonino C, Trainham J (2014) Solid-state processing of oxidation-resistant molybdenum borosilicide composites for ultra-high-temperature applications. J Mater Sci 49(22):7750–7759. doi:10.1007/s10853-014-8485-8 CrossRef

20.

Sturm D, Heilmaier M, Schneibel JH, Jéhanno P, Skrotzki B, Saage H (2007) The influence of silicon on the strength and fracture toughness of molybdenum. Mater Sci Eng A 463:107–114. doi:10.1016/j.msea.2006.07.153 CrossRef

21.

Northcott L (1956) Molybdenum. Butterworths Scientific Publications, London

22.

Bruckart WL, Craighead CM, Jaffee RI (1955) Investigation of molybdenum and molybdenum-base alloys made by powder-metallurgy technique, Fort Belvoir, OH, Belvoir Defense Technical Information Center, Columbus

23.

Hofmann S, Lejček P (1996) Solute segregation at grain boundaries. Interfaces Sci 3(4):241–267. doi:10.1007/BF00194704 CrossRef

24.

Lejček P (2010) Grain boundary segregation in metals. Springer, Prague. doi:10.1007/978-3-642-12505-8

25.

Krüger M, Schliephake D, Jain P, Kumar KS, Schumacher G, Heilmaier M (2013) Effects of Zr additions on the microstructure and the mechanical behavior of PM Mo–Si–B alloys. JOM 65(2):301–306. doi:10.1007/s11837-012-0475-1 CrossRef

26.

Rice JR, Wang J-S (1989) Embrittlement of interfaces by solute segregation. Mater Sci Eng A 107:23–40. doi:10.1016/0921-5093(89)90372-9 CrossRef

27.

Lenchuk O, Rohrer J, Albe K (2015) Solubility of zirconium and silicon in molybdenum studied by first-principles calculations. Scripta Mater 97:1–4. doi:10.1016/j.scriptamat.2014.10.007 CrossRef

28.

Tsurekawa A, Tanaka T, Yoshinaga H (1994) Grain boundary structure, energy and strength in molybdenum. Mater Sci Eng A 176(1—-2):341–348. doi:10.1016/0921-5093(94)90997-0 CrossRef

29.

Ikeda K, Morita K, Nakashima H, Abe H (1999) Misorientation dependence of grain boundary fracture strength and grain boundary energy for molybdenum \(\langle 001 \rangle \) symmetric tilt boundaries. J Jpn Inst Met 63(2):179–186

30.

Sursaeva VG, Glebovsky VG, Schulga YM, Schvindlerman LS (1985) Strength of individual special tilt and twist boundaries in molybdenum bicrystals. Scripta Met 19(4):411–414. doi:10.1016/0036-9748(85)90104-8 CrossRef

31.

Kopetskii CV, Pashkovskii AI (1973) Mechanical properties of molybdenum bicrystals. Sov Phys Dokl 18:340–341

32.

Kurishita H, Kuba S, Kubo H, Yoshinaga H (1985) Misorientation dependence of grain boundary fracture in molybdenum bicrystals with various \(\langle 110 \rangle \) twist boundaries. Trans Jpn Inst Met 26(5):332–340CrossRef

33.

Howe JM (1997) Interfaces in materials: atomic structure, thermodynamics and kinetics of solid-vapor, solid-liquid and solid-solid interfaces. Wiley, New York

34.

Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979. doi:10.1103/PhysRevB.50.17953 CrossRef

35.

Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871. doi:10.1103/PhysRev.136.B864 CrossRef

36.

Sham LJ, Kohn W (1966) One-particle properties of an inhomogeneous interacting electron gas. Phys Rev B 145:561–567. doi:10.1103/PhysRev.145.561 CrossRef

37.

Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186. doi:10.1103/PhysRevB.54.11169 CrossRef

38.

Kresse G, Furthmüller J (1996) Efficiency of ab initio total-energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–50. doi:10.1016/0927-0256(96)00008-0 CrossRef

39.

Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. doi:10.1103/PhysRevLett.77.3865 CrossRef

40.

Monkhorst HJ, Pack JD (1976) Special points for brillouin-zone integrations. Phys Rev B 13:5188–5192. doi:10.1103/PhysRevB.13.5188 CrossRef

41.

Okamoto H (2004) Mo–Zr (molybdenum–zirconium). J Phase Equilib Diff 25:485. doi:10.1007/s11669-004-0146-1 CrossRef

42.

Gokhale AB, Abbaschian GJ (1991) The Mo–Si (molybdenum-silicon) system. J Phase Equilib 12:493–498. doi:10.1007/BF02645979 CrossRef

43.

Rose JH, Smith JR, Ferrante J (1983) Universal features of bonding in metals. Phys Rev B 28:1835–1845. doi:10.1103/PhysRevB.28.1835 CrossRef

44.

Friedel J (1958) Metalic alloys. Il Nuovo Cim 7:287–311. doi:10.1007/BF02751483 CrossRef

45.

Lang ND, Kohn W (1970) Theory of metal surfaces: charge density and surface energy. Phys Rev B 1:4555–4568. doi:10.1103/PhysRevB.1.4555 CrossRef

46.

Cho J-H, Ismail, Zhang Z, Plummer EW (1999) Oscillatory lattice relaxation at metal surfaces. Phys Rev B 59:1677–1680. doi:10.1103/PhysRevB.59.1677 CrossRef

47.

Sun YY, Huan AC, Feng YP, Wee ATS (2005) Reduction of amplitude and wavelength of Friedel oscillation on Na(111) surface. Phys Rev B 72:153404–153407. doi:10.1103/PhysRevB.72.153404 CrossRef

48.

Li JM, Wang J, Sun Q, Jia Y (2011) First-principles study of Friedel oscillations normal to the low index surfaces of Al. Phys B 406(14):2767–2771. doi:10.1016/j.physb.2011.04.024 CrossRef

49.

Lozovoi A, Paxton A, Finnis M (2006) Structural and chemical embrittlement of grain boundaries by impurities: a general theory and first-principles calculations for copper. Phys Rev B 74:155416–155428. doi:10.1103/PhysRevB.74.155416 CrossRef

50.

Kumar A, Eyre BL (1980) Grain boundary segregation and intergranular fracture in molybdenum. Proc R Soc Lond A 370:431–458. doi:10.1098/rspa.1980.0043 CrossRef

51.

Janisch R, Elsässer C (2003) Segregated light elements at grain boundaries in niobium and molybdenum. Phys Rev B 67:224101–224111. doi:10.1103/PhysRevB.67.224101 CrossRef

52.

Yang R, Wang YM, Ye HQ, Wang CY (2001) First-principles study of the segregation effects on the cohesion of F.C.C. grain boundary. J Phys 13(20):4485–4493. doi:10.1088/0953-8984/13/20/309

53.

Hochmuth C, Schliephake D, Völkl R, Heilmaier M, Glatzel U (2014) Influence of zirconium content on microstructure and creep properties of Mo–9Si–8B alloys. Intermetallics 48:3–9. doi:10.1016/j.intermet.2013.08.017 CrossRef

54.

Tahir AM, Janisch R, Hartmaier A (2013) Ab initio calculation of traction separation laws for a grain boundary in molybdenum with segregated C impurites. Model Simul Mater Sci 21(7):075005–075020. doi:10.1088/0965-0393/21/7/075005 CrossRef

Titel: Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum
verfasst von: Olena Lenchuk
Jochen Rohrer
Karsten Albe
Publikationsdatum: 19.10.2015
Verlag: Springer US
Erschienen in: Journal of Materials Science / Ausgabe 4/2016
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-015-9494-y

Premium Partner

Marktübersichten

Die im Laufe eines Jahres in der „adhäsion“ veröffentlichten Marktübersichten helfen Anwendern verschiedenster Branchen, sich einen gezielten Überblick über Lieferantenangebote zu verschaffen.

Zur Marktübersicht

Springer Professional

Abstract

Bitte loggen Sie sich ein, um Zugang zu Ihrer Lizenz zu erhalten.

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Weitere Artikel der Ausgabe 4/2016

Enhancement of gas–solid photocatalytic activity of nanocrystalline TiO2 by SiO2 opal photonic crystal

Wetting and interactions of Ag–Cu–Ti and Ag–Cu–Ni alloys with ceramic and steel substrates for use as sealing materials in a DCFC stack

Synthesis of titanium dioxide nanostructures by solvothermal method and their application in preparation of nanocomposite based on graphene

Prediction of intragranular ferrite nucleation from TiO, TiN, and VN inclusions

Reversible structural transition in spark plasma-sintered thermoelectric Zn4Sb3

Investigation of liquid oxide interactions with refractory substrates via sessile drop method

Premium Partner

Marktübersichten