Use of the Materials Genome Initiative (MGI) approach in the design of improved-performance fiber-reinforced SiC/SiC ceramic-matrix composites (CMCs)

Mica Grujicic; S. Ramaswami; Jennifer S. Snipes; Mica Grujicic; S. Ramaswami; Jennifer S. Snipes

doi:10.3934/matersci.2016.3.989

AIMS Materials Science

2016, Volume 3, Issue 3: 989-1021. doi: 10.3934/matersci.2016.3.989

Previous Article Next Article

Research article Topical Sections

Use of the Materials Genome Initiative (MGI) approach in the design of improved-performance fiber-reinforced SiC/SiC ceramic-matrix composites (CMCs)

Department of Mechanical Engineering, Clemson University, Clemson SC 29634, USA

Received: 22 June 2016 Accepted: 20 July 2016 Published: 22 July 2016

New materials are traditionally developed using costly and time-consuming trial-and-error experimental efforts. This is followed by an even lengthier material-certification process. Consequently, it takes 10 to 20 years before a newly-discovered material is commercially employed. An alternative approach to the development of new materials is the so-called materials-by-design approach within which a material is treated as a complex hierarchical system, and its design and optimization is carried out by employing computer-aided engineering analyses, predictive tools and available material databases. In the present work, the materials-by-design approach is utilized to design a grade of fiber-reinforced (FR) SiC/SiC ceramic matrix composites (CMCs), the type of materials which are currently being used in stationary components, and are considered for use in rotating components, of the hot sections of gas-turbine engines. Towards that end, a number of mathematical functions and numerical models are developed which relate CMC constituents’ (fibers, fiber coating and matrix) microstructure and their properties to the properties and performance of the CMC as a whole. To validate the newly-developed materials-by-design approach, comparisons are made between experimentally measured and computationally predicted selected CMC mechanical properties. Then an optimization procedure is employed to determine the chemical makeup and processing routes for the CMC constituents so that the selected mechanical properties of the CMCs are increased to a preset target level.
- ceramic-matrix composites,
- materials-by-design approach,
- Materials Genome Initiative
Citation: Mica Grujicic, S. Ramaswami, Jennifer S. Snipes. Use of the Materials Genome Initiative (MGI) approach in the design of improved-performance fiber-reinforced SiC/SiC ceramic-matrix composites (CMCs)[J]. AIMS Materials Science, 2016, 3(3): 989-1021. doi: 10.3934/matersci.2016.3.989

Related Papers:

Abstract

New materials are traditionally developed using costly and time-consuming trial-and-error experimental efforts. This is followed by an even lengthier material-certification process. Consequently, it takes 10 to 20 years before a newly-discovered material is commercially employed. An alternative approach to the development of new materials is the so-called materials-by-design approach within which a material is treated as a complex hierarchical system, and its design and optimization is carried out by employing computer-aided engineering analyses, predictive tools and available material databases. In the present work, the materials-by-design approach is utilized to design a grade of fiber-reinforced (FR) SiC/SiC ceramic matrix composites (CMCs), the type of materials which are currently being used in stationary components, and are considered for use in rotating components, of the hot sections of gas-turbine engines. Towards that end, a number of mathematical functions and numerical models are developed which relate CMC constituents’ (fibers, fiber coating and matrix) microstructure and their properties to the properties and performance of the CMC as a whole. To validate the newly-developed materials-by-design approach, comparisons are made between experimentally measured and computationally predicted selected CMC mechanical properties. Then an optimization procedure is employed to determine the chemical makeup and processing routes for the CMC constituents so that the selected mechanical properties of the CMCs are increased to a preset target level.

References

[1]	Office of Science (2014) Basic Energy Sciences, Core Research Activities, Department of Energy. Available from: http://science.energy.gov/~/media/bes/pdf/brochures/bes-cras/2014-feb/BES_CRAs_FEB2014.pdf (accessed June 17, 2016).
[2]	Luthra K (2014) Melt infiltrated SiC/SiC ceramic composites for industrial gas turbines and aircraft engines. GE Global Research Technical Report 2014GRC125.
[3]	Grujicic M, Galgalikar R, Ramaswami S, et al. (2015) Multi-physics modeling and simulations of reactive melt infiltration process used in fabrication of ceramic-matrix composites (CMCs). Multidiscip Mod Mater Struct 11: 43–74.
[4]	Grujicic M, Snipes JS, Yavari R, et al. (2015) Computational investigation of foreign object damage sustained by environmental barrier coatings (EBCs) and SiC/SiC ceramic-matrix composites (CMCs). Multidiscip Mod Mater Struct 11: 238–272.
[5]	Grujicic M, Snipes JS, Galgalikar R, et al. Multi-length-scale derivation of the room-temperature material constitutive model for SiC/SiC ceramic-matrix composites (CMCs). J Mater: Des Appl [in press], doi: 10.1177/1464420715600002.
[6]	Grujicic M, Galgalikar R, Snipes JS, et al. (2016) Multi-length-scale material model for SiC/SiC ceramic-matrix composites (CMCs): inclusion of in-service environmental effects. J Mater Eng Perform 25: 199–219. doi: 10.1007/s11665-015-1850-1
[7]	Grujicic M, Galgalikar R, Snipes JS, et al. (2016) Material constitutive models for creep and rupture of SiC/SiC ceramic-matrix composites (CMCs) under multi-axial loading conditions. J Mater Eng Perform 25: 1697–1708. doi: 10.1007/s11665-016-2036-1
[8]	Corman GS and Luthra KL (2006) Melt Infiltrated Ceramic Composites (HIPERCOMP^®) For Gas Turbine Engine Applications, Continuous Fiber Ceramic Composites Program Phase II Final Report, Niskayuna, NY: GE Global Research, Technical Report DOE/CE/41000-2.
[9]	Grujicic M, Yavari R, Snipes JS, et al. (2014) All-atom molecular-level computational analyses of polyurea/fused-silica interfacial decohesion caused by impinging tensile stress-waves. Int J Struct Integr 5: 339–367. doi: 10.1108/IJSI-01-2014-0001
[10]	OSTP (2011) Materials genome initiative for global competitiveness. Washington, DC: Office of Science and Technology Policy. Available from: https://www.whitehouse.gov/sites/default/files/ microsites/ostp/materials_genome_initiative-final.pdf (accessed June 21, 2016).
[11]	Drosback M (2013) The Materials Genome Initiative and Materials Innovation Infrastructure (presentation). Washington, DC: Office of Science and Technology Policy. Available from: https://hubzero.org/resources/1167/download/Cyberinfrastructure_for_the_Materials_Genome_Initiative.pdf (accessed June 17, 2016).
[12]	Naserifar S, Liu L (2013) Toward a process-based molecular model of SiC membranes. Part 1. Development of a reactive force field. J Phys Chem C 117: 3308–3319.
[13]	Grujicic M, Cao G, Singh R (2003) The effect of topological defects and oxygen adsorbates on the electronic transport properties of single-walled carbon nanotubes. Appl Surf Sci 211: 166–183. doi: 10.1016/S0169-4332(03)00224-1
[14]	Grujicic M, Cao G, Rao AM, et al. (2003) UV-light enhanced oxidation of carbon nanotubes through adsorption of polar molecules. Appl Surf Sci 214: 289–303. doi: 10.1016/S0169-4332(03)00361-1
[15]	Accelrys Software Inc. (2011) Discover Datasheet. Accelrys Software Inc.. Available from: http://accelrys.com/products/datasheets/discover.pdf (accessed June 21, 2016).
[16]	Grujicic M, Megusar J, Erturk T (1986) Elastic moduli, yield stress and ductility of fully-crystallized Co84Nb10B6 metallic glass. Int J Rapid Solidif 2: 165–173.
[17]	Roewer G, Herzog U, Trommer K, et al. (2002) Silicon Carbide—A Survey of synthetic approaches, properties and applications, In: Jansen M, Ed., High Performance Non-Oxide Ceramics I, Berlin: Springer-Verlag, 59–135.
[18]	Monthioux M, Delverdier O (1996) Thermal behavior of (organosilicon) polymer-derived ceramics. V: Main facts and trends. J Eur Ceram Soc 16: 721–737.
[19]	Grujicic M, Cao G, Gersten B (2002) An atomic-scale analysis of catalytically-assisted chemical vapor deposition of carbon nanotubes. Mater Sci Eng B 94: 247–259. doi: 10.1016/S0921-5107(02)00095-8
[20]	Grujicic M, Cao G, Gersten B (2002) Optimization of the chemical vapor deposition process for carbon nanotubes fabrication. Appl Surf Sci 191: 223–239. doi: 10.1016/S0169-4332(02)00210-6
[21]	Grujicic M, Cao G, Gersten B (2003) Reactor length-scale modeling of chemical vapor deposition of carbon nanotubes. J Mater Sci 38: 1819–1830. doi: 10.1023/A:1023252432202
[22]	Grujicic M, Lai SG (1999) Kinetic Monte Carlo modeling of chemical vapor deposition of (111) oriented diamond film. J Mater Sci 34: 7–20. doi: 10.1023/A:1004488818266
[23]	Grujicic M, Lai SG (2000) Multi length-scale modeling of CVD of diamond: Part I: A combined reactor scale/atomic-scale analysis. J Mater Sci 35: 5359–5369. doi: 10.1023/A:1004851029978
[24]	Grujicic M, Lai SG (2000) Multi length-scale modeling of CVD of diamond: Part II: A combined atomic-scale/grain-scale analysis. J Mater Sci 35: 5371–5381. doi: 10.1023/A:1004803114048
[25]	Grujicic M, Lai SG (2000) Grain-scale modeling of microstructure evolution in CVD-grown polycrystalline diamond films. J Mater Synth Proces 8: 73–85. doi: 10.1023/A:1026517919085
[26]	Grujicic M, Lai SG (2001) Multi length-scale modeling of CVD of titanium nitride coatings. J Mater Sci 36: 2937–2953. doi: 10.1023/A:1017958621586
[27]	Gupte SM, Tsamopoulos JA (1990), An effective medium approach for modeling chemical vapor infiltration of porous ceramic materials. J Electrochem Soc 137: 1626–1638.
[28]	Grujicic M, Cao G, Roy WN (2004) A computational analysis of the percolation threshold and the electrical conductivity of carbon nanotubes reinforced polymeric materials. J Mater Sci 39: 4441–4449. doi: 10.1023/B:JMSC.0000034136.11779.96
[29]	Battaile CC, Srolovitz DJ, Butler JE (1991) Morphologies of diamond films from atomic-scale simulations of chemical vapor deposition. Diam Relat Mater 6: 1198–1206.
[30]	Kee RJ, Rupley FM, Miller JA (1989) Chemkin-II: A Fortran chemical kinetics package for the analysis of gas-phase chemical kinetics, Sandia National Laboratories Technical Report SAND89-8009.
[31]	Surface Chemkin III User Manual, Sandia National Laboratories, San Diego, CA, 1996.
[32]	Battaile CC, Srolovitz DJ, Butler JE (1997) A kinetic Monte Carlo method for the atomic-scale simulation of chemical vapor deposition: application to diamond. J Appl Phys 82: 6293–6300. doi: 10.1063/1.366532
[33]	Grujicic M, Zhang Y (1998) Determination of effective elastic properties of functionally graded materials using Voronoi cell finite element method. Mater Sci Eng A 251: 64–76. doi: 10.1016/S0921-5093(98)00647-9
[34]	Grujicic M, Zhao H (1998) Optimization of 316 stainless steel/alumina functionally graded material for reduction of damage induced by thermal residual stresses. Mater Sci Eng A 252: 117–132. doi: 10.1016/S0921-5093(98)00618-2
[35]	Huang J, Fadel GM, Blouin VY et al. (2002) Bi-objective optimization design of functionally gradient materials. Mater Des 23: 657–666. doi: 10.1016/S0261-3069(02)00048-1
[36]	Richards LA (1931) Capillary conduction of liquids through porous mediums. Physics 1: 318–333. doi: 10.1063/1.1745010
[37]	Grujicic M, Cao G, Figliola RS (2001) Computer simulations of the evolution of solidification microstructure in the LENS^TM rapid fabrication process. Appl Surf Sci 183: 43–57. doi: 10.1016/S0169-4332(01)00553-0
[38]	Miller RS, Cao G, Grujicic M (2001) Monte Carlo simulation of three-dimensional non-isothermal grain-microstructure evolution: application to LENS™ rapid fabrication. J Mater Synth Proces 9: 329–345. doi: 10.1023/A:1016304606563
[39]	Grujicic M, Cao G, Miller RS (2002) Computer modeling of the evolution of dendrite microstructure in binary alloys during non-isothermal solidification. J Mater Synth Proces 10: 191–203. doi: 10.1023/A:1023022214920
[40]	Grujicic M, Galgalikar R, Snipes JS, et al. (2013) Multi-physics modeling of the fabrication and dynamic performance of all-metal auxetic-hexagonal sandwich-structures. Mater Des 51: 113–130. doi: 10.1016/j.matdes.2013.04.004
[41]	Kruger P (1993) On the relation between non-isothermal and isothermal Kolmogorov-Johnson-Mehl-Avrami crystallization kinetics. J Phys Chem Solids 54: 1549–1555. doi: 10.1016/0022-3697(93)90349-V
[42]	Gore M, Grujicic M, Olson GB (1989) Thermally activated grain boundary motion through a dispersion of particles. Acta Metall 37: 2849–2854. doi: 10.1016/0001-6160(89)90320-9
[43]	Lifshitz IM, Slyozov VV (1961) The kinetics of precipitation from supersaturated solid solutions. J Phys Chem Solids 19: 35–50. doi: 10.1016/0022-3697(61)90054-3
[44]	Grujicic M, Galgalikar R, Snipes JS, et al. Creep-behavior-based material selection for a clamping spring of ceramic-matrix composite inner-shroud in utility and industrial gas-turbine engines. J Mater: Des Appl [in press], doi: 10.1177/1464420715627658.
[45]	Grujicic M, Galgalikar R, Ramaswami S, et al. (2016) Derivation, parameterization and validation of a creep deformation/rupture material constitutive model for SiC/SiC ceramic-matrix composites (CMCs). AIMS Mater Sci 3: 591–619. doi: 10.3934/matersci.2016.2.591
[46]	Grujicic M, Arokiaraj S (1993) Chemical compatibility between zirconia dispersion and gamma titanium aluminide matrix. Calphad 17: 133–140. doi: 10.1016/0364-5916(93)90013-2
[47]	Grujicic M, Arakere G, Bell WC, et al. (2010) Reliability-based design optimization for durability of ground-vehicle suspension-system components. J Mater Eng Perform 19: 301–313. doi: 10.1007/s11665-009-9482-y
[48]	Singhal SC (1976) Thermodynamic analysis of high-temperature stability of silicon nitride and silicon carbide. Ceramurgia Int 2: 123–130. doi: 10.1016/0390-5519(76)90022-3
[49]	Sundman B, Jansson B, Anderson JO (1985) The Thermo-Calc databank system. Calphad 9: 153–190. doi: 10.1016/0364-5916(85)90021-5
[50]	Borgenstam A, Engström A, Höglund L, et al. (2000) DICTRA, a tool for simulation of diffusional transformations in alloys. J Phase Equilib 21: 269–280. doi: 10.1361/105497100770340057
[51]	TC-Prisma brochure (2013) Thermo-Calc Software. Available from: http://www.thermocalc.com/media/6026/tc-prisma-flyer-20130627.pdf (accessed June 21, 2016).

Reader Comments

Your name:*

Email:*
© 2016 the Author(s), licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0)