This document is posted to help you gain knowledge. Please leave a comment to let me know what you think about it! Share it to your friends and learn new things together.
[2] National Research Council. Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security [M/OL]. Washington, DC: The National Academies Press, 2008. http://www.nap.edu/catalog.php?record_id=12199.
[4] COLLINS F S, MORGAN M, PATRINOS A. The human genome project: lessons from large-scale biology [J]. Science, 2003, 300: 286-290.
[5] FISCHER C, TIBBETTS K J, MORGAN D, et al. Predicting crystal structure by merging data mining with quantum mechanics [J]. Nature Mater, 2006, 5: 641-646.
[6] CEDER G, MORGAN D, FISCHER C, et al. Data-mining-driven quantum mechanics for the prediction of structure [J]. MRS Bull, 2006, 31: 981-985.
[7] CURTAROLO S, MORGAN D, CEDER G. Accuracy of ab initio methods in predicting the crystal structures of metals: a review of 80 binary alloys [J]. Calphad, 2005, 29: 163-211.
[8] HART G L W, BLUM V, WALORSKI M J, et al. Evolutionary approach for determining first principles Hamiltonians [J]. Nature Mater, 2005, 4: 391-394.
[9] WANG Y, LV J, ZHU L, et al. Crystal structure prediction via particle-swarm optimization [J]. Phys Rev B, 2010, 82: 094116-1-094116-8.
[10] WANG Y, LV J, ZHU L, et al. CALYPSO: A method for crystal structure prediction [J]. Comp Phys Commun, 2012, 183: 2063-2070.
[11] MAJZOUB E H, OZOLIŅŠ V. Prototype electrostatic ground state approach to predicting crystal structures of ionic compounds: application to hydrogen storage materials [J]. Phys Rev B, 2008, 77: 104115-1-104115-13.
[12] WOLVERTON C, OZOLIŅŠ V, ASTA M. Hydrogen in aluminum: first-principles calculations of structure and thermodynamics [J]. Phys Rev B, 2004, 69: 144109-1-144109-16.
[13] WOLVERTON C, OZOLIŅŠ V. Hydrogen storage in calcium alanate: first-principles thermodynamics and crystal structures [J]. Phys Rev B, 2007, 75: 064101-1-064101-15.
[14] CHEN X, ZHANG Y, WANG Y, et al. Structure determination of an
[18] KRESSE G, FURTHMÜLLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J]. Comput Mater Sci,1996, 6: 15-50.
[19] KRESSE G, FURTHMULLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J]. Phys Rev B, 1996, 54: 11169-11186.
[20] PERDEW J P, ZUNGER A. Self-interaction correction to density-functional approximations for many-electron systems [J]. Phys Rev B, 1981, 23: 5048-5079.
[21] LICHTENSTEIN A I, KATSNELSON M I, KOTLIAR G. Finite-temperature magnetism of transition metals: an ab initio dynamical mean-field theory [J]. Phys Rev Lett, 2001, 87: 067205-1-067205-4.
[22] KOTLIAR G, SAVRASOV S Y, HAULE K, et al. Electronic structure calculations with dynamical mean-field theory [J]. Rev Modern Phys, 2006, 78: 865-951.
[23] ANISIMOV V I, KONDAKOV D E, KOZHEVNIKOV A V, et al. Full orbital calculation scheme for materials with strongly correlated electrons [J]. Phys Rev B, 2005, 71: 125119-1-125119-16.
[24] DENG X, WANG L, DAI X, et al. Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications [J]. Phys Rev B, 2009, 79: 075114-1-075114-20.
[25] ZUNGER A, WEI S-H, FERREIRA L G, et al. Special quasi-random structures [J]. Phys Rev Lett, 1990, 65: 353-356.
[26] SOVEN P. Coherent-potential model of substitutional disordered alloys [J]. Phys Rev, 1967, 156: 809-813.
[27] FAULKNER J S. The modern theory of alloys [J]. Prog Mater Sci, 1982, 27: 1-187.
[28] VELICKÝ B, KIRKPATRICK S, EHRENREICH H. Single-site approximations in the electronic theory of simple binary alloys [J]. Phys Rev, 1968, 175: 747-766.
[29] BELLAICHE L, VANDERBILT D. Virtual crystal approximation revisited: application to dielectric and piezoelectric properties of perovskites [J]. Phys Rev B, 2000, 61: 7877-7882.
[30] KIKUCHI R. Superposition approximation and natural iteration calculation in cluster-variation method [J]. J Chem Phys, 1974, 60: 1071-1080.
[31] SANCHEZ J M, DUCASTELLE F, GRATIAS D. Generalized cluster expansion of multicomponent systems [J]. Physica A, 1984, 128: 334-350.
[32] DE FONTAINE D, WOLVERTON C. Cluster approach to first-principles thermodynamics of crystals [J]. Prog Theor Phys, 1994, 115: 115-130.
[33] CEDER G. A derivation of the Ising model for the computation of phase diagrams [J]. Comput Mater Sci, 1993, 1: 144-150.
[34] ZUNGER A. Statics and dynamics of alloy phase transformation [M]. NATO ASI Series. Vol 319. New York: Plenum Press, 1994: 361.
[35] VAN DE WALLE A. Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the alloy theoretic automated toolkit [J]. Calphad, 2009, 33: 266-278.
[36] VAN DE WALLE A, ASTA M. Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams [J]. Model Simul Mater Sci Eng, 2002, 10: 521-538.
[37] VAN DE WALLE A, ASTA M, CEDER G. The alloy theoretic automated toolkit: a user guide [J]. Calphad, 2002, 26: 539-553.
[38] VAN DE WALLE A, CEDER G. Automating first-principles phase diagram calculations [J]. J Phase Equil, 2002, 23: 348-359.
[39] VAN DE WALLE A. A complete representation of structure-property relationships in crystals [J]. Nature Mater, 2008, 7: 455-458.
[40] PARLINSKI K, LI Z Q, KAWAZOE Y. First-principles determination of the soft mode in cubic ZKD2 [J]. Phys Rev Lett, 1997, 78: 4063-4066.
[41] BARONI S, GIANOZZI P, TESTA A. Green's-function approach to linear response in solids [J]. Phys Rev Lett, 1987, 58: 1861-1864.
[42] KRESSE G, FURTHMÜLLER J, HAFNER J. Ab initio force constant approach to phonon dispersion relations of diamond and graphite [J]. Europhys Lett, 1995, 32: 729-734.
[43] GIANNOZZI P, DE GIRONCOLI S, PAVONE P, et al. Ab initio calculation of phonon dispersions in semiconductors [J]. Phys Rev B, 1991, 43: 7231-7242.
[44] YU R, SINGH D, KRAKAUER H. All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method [J]. Phys Rev B, 43, 1991: 6411-6422.
[45] MANTINA M, WANG Y, ARROYAVE R, et al. First-principles calculation of self-diffusion coefficients [J]. Phys Rev Lett, 2008, 100: 215901-1-215901-4.
[46] MANTINA M, WANG Y, CHEN L-Q, et al. First principles impurity diffusion coefficients [J]. Acta Mater, 2009, 57: 4102-4108.
[47] HUANG S, WORTHINGTON D L, ASTA M, et al. Calculation of impurity diffusivities in α-Fe using first-principles methods [J]. Acta Mater, 2010, 58: 1982-1993.
[48] VAN DER VEN A, CEDER G. First principles calculation of the interdiffusion coefficient in binary alloys [J]. Phys Rev Lett, 2005, 94: 045901-1-045901-4.
[49] SWOBODA B, VAN DER VEN A, MORGAN D. Assessing concentration dependence of fcc metal alloy diffusion coefficients using kinetic Monte Carlo [J]. J Phase Equili Diff, 2010, 31: 250-259.
[50] VAN DER VEN A, YU H C, CEDER G, et al. Vacancy mediated substitutional diffusion in binary crystalline solids [J]. Prog Mater Sci, 2010, 55: 61-105.
[51] VAN DER VEN A, CEDER G, ASTA M, et al. First-principles theory of ionic diffusion with nondilute carriers [J]. Phys Rev B, 2001, 64: 184307-1-184307-7.
[52] MORUZZI V L, JANAK J F, SCHWARZ K. Calculated thermal properties of metals [J]. Phys Rev B, 1988, 37: 790-799.
[53] MOUNET N, MARZARI N. First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives [J]. Phys Rev B, 2005, 71: 205214-1-205214-14.
[54] SIMUNEK A, VACKAR J. Hardness of covalent and ionic crystals: first-principle calculations [J]. Phys Rev Lett, 2006, 96: 085501-1-085501-4.
[55] ANISIMOV V I, ARYASETIAWAN F, LICHTENSTEIN A I. First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method [J]. J Phys Cond Matter, 1997, 9: 767-808.
[56] SANDRATSKII L M. Noncollinear magnetism in itinerant-electron systems: theory and applications [J]. Adv Phys, 1998, 47: 91-160.
[57] ROSENGAARD N M, JOHANSSON B. Finite-temperature study of itinerant ferromagnetism in Fe, Co, and Ni [J]. Phys Rev B, 1997, 55: 14975-14986.
[58] VAN DE WALLE C G, NEUGEBAUER J. First-principles calculations for defects and impurities: applications to III-nitrides [J]. J Appl Phys, 2004, 95: 3851-3879.
[59] SKOUG E J, CAIN J D, MORELLI T D, et al. Lattice thermal conductivity of the Cu3SbSe4-Cu3SbS4 solid solution [J]. J Appl Phys, 2011, 110: 023501-1-023501-5.
[60] YANG J, MEISNER G P, CHEN L. Strain field fluctuation effects on lattice thermal conductivity of ZrNiSn-based thermoelectric compounds [J]. Appl Phys Lett, 2004, 85: 1140-1142.
[61] ZHANG Y, SKOUG E, CAIN J, et al. First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-
Chinese Journal of Nature Vol. 36 No. 2 INVITED SPECIAL PAPER
[62] BROIDO D A, MALORNY M, BIRNER G, et al. Intrinsic lattice thermal conductivity of semiconductors from first principles [J]. Appl Phys Lett, 2007, 91: 231922-1-231922-3.
[63] STACKHOUSE S, STIXRUDE L, KARKI B B. Thermal conductivity of periclase (MgO) from first principles [J]. Phys Rev Lett, 2010, 104: 208501-1-208501-4.
[64] ADLER D, FEINLEIB J. Electrical and optical properties of narrow-band materials [J]. Phys Rev B, 1970, 2: 3112-3134.
[65] HUANG B L, KAVIANY M. Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride [J]. Phys Rev B, 2008, 77: 125209-1-125209-19.
[66] EBERT H, VERNES A, BANHART J. Anisotropic electrical resistivity of ferromagnetic Co-Pd and Co-Pt alloys [J]. Phys Rev B, 1996, 54: 8479-8486.
[67] CAR R, PARRINELLO M. Unified approach for molecular dynamics and density-functional theory [J]. Phys Rev Lett, 1985, 55: 2471-2474.
[68] CAR R, PARRINELLO M. Structural, dynamical, and electronic properties of amorphous silicon: an ab initio molecular-dynamics study [J]. Phys Rev Lett, 1988, 60: 204-207.
[69] BERENDSEN H J C, POSTMA J P M, VAN GUNSTEREN W F, et al. Molecular dynamics with coupling to an external bath [J]. J Chem Phys, 1984, 81: 3684-3690.
[70] KRESSE G, HAFNER J. Ab initio molecular dynamics for liquid metals [J]. Phys Rev B, 1993, 47: 558-561.
[71] SOLER J M, ARTACHO E, GALE J D, et al. The Siesta method for ab initio order-N materials simulation [J]. J Phys Cond Matter, 2002, 14: 2745-2779.
[72] ANDERSEN H C. Molecular dynamics at constant pressure and/or temperature [J]. J Chem Phys, 1980, 72: 2384-2393.
[73] KANG B, CEDER G. Battery materials for ultrafast charging and discharging [J]. Nature, 2009, 458: 190-193.
[74] KANG K, MENG Y S, BRÉGER J, et al. Electrodes with high power and high capacity for rechargeable ltihium batteries [J]. Science, 2006, 311: 977-980.
[75] CEDER G, CHIANG Y M, SADOWAY D R, et al. Identification of cathode materials for lithium batteries guided by first-principles calculations [J]. Nature, 1998, 392: 694-696.
[76] MATAR S F, BETRANHANDY E, NAKHL M, et al. Structural geomimetism: a conceptual framework for devising new materials from first principles [J]. Prog Solid State Chem, 2006, 34: 21-66.
[77] VEPŘEK S. The search for novel, superhard materials [J]. J Vac Sci Technol A, 1999, 17: 2401-2420.
[78] HAINES J, LÉGER J M, BOCQUILLON G. Synthesis and design of superhard materials [J]. Ann Rev Mater Sci, 2001, 31: 1-23.
[79] KANER R B, GILMAN J J, TOLBERT S H. Designing superhard materials [J]. Science, 2005, 308: 1268-1269.
[80] KAUFMAN L, BERNSTEIN H. Computer calculation of phase diagrams with special reference to refractory metals [M]. Waltham: Academic Press, 1970.
[81] SAUNDERS N, MIODOWNIK A P. CALPHAD (calculation of phase diagrams): a comprehensive guide [M]. Oxford: Pergamon/Elsevier, 1998.
[82] LUKAS L H, FRIES S G, SUNDMAN B. Computa t ional thermodynamics: the CALPHAD method [M]. Cambridge: Cambridge University Press, 2007.
[83] KATTNER U R. Phase diagrams for lead-free solder alloys [J]. JOM, 1997, 49: 14-19.
[84] LU X-G, SELLEBY M, SUNDMAN B. Implementation of a new model for pressure dependence of condensed phases in Thermo-Calc [J]. Calphad, 2005, 29: 49-55.
[85] LU X-G, SELLEBY M, SUNDMAN B. Accessments of molar volume and thermal expansion for selected bcc, fcc and hcp metallic elements [J]. Calphad, 2005, 29: 68-89.
[86] HALLSTEDT B, DUPIN N, HILLERT M, et al. Thermodynamic models for crystalline phases. Composition dependent models for volume, bulk modulus and thermal expansion [J]. Calphad, 2007, 31: 28-37.
[87] HACK K. The SGTE casebook: thermodynamics at work [M]. 2nd ed. Cambridge: Woodhead Publishing, 2008.
[88] WHEELER A A, BOETTINGER W J, MCFADDEN G B. Phase-field model for isothermal phase transitions in binary alloys [J]. Phys Rev A, 1992, 45: 7424-7439.
[89] WARREN J A, BOETTINGER W J. Prediction of dendritic growth and microsegregation patterns in a binary alloy using the phase-field method [J]. Acta Metall Mater, 1995, 43: 689-703.
[90] WANG Y, KHACHATURYAN A G. Three-dimensional field model and computer modeling of martensitic transformations [J]. Acta Mater, 1997, 45: 759-773.
[91] CHEN L-Q. Phase-field models for microstructure evolution [J]. Annu Rev Mater Sci, 2002, 32: 113-140.
[92] BOETTINGER W J, WARREN J A, BECKERMANN C, et al. Phase-field simulation of solidification [J]. Annu Rev Mater Sci, 2002, 32: 163-194.
[93] WANG Y, LI J. Phase field modeling of defects and deformation [J]. Acta Mater, 2010, 58: 1212-1235.
[94] ZHOU N, SHEN C, MILLS M J, et al. Large-scale three-dimensional phase field simulation of γ’-rafting and creep deformation [J]. Phil Mag, 2010, 90: 405-436.
[95] JIN Y M, ARTEMEV A, KHACHATURYAN A G. Three dimensional phase field model of low-symmetry martensitic transformation in polycrystal: simulation of z2 martensite in AuCd alloys [J]. Acta Mater, 2001, 49: 2309-2320.
[96] HAENI J H, IRVIN P, CHANG W, et al. Room-temperature ferroelectricity in strained SrTiO3 [J]. Nature, 2004, 430: 758-761.
[97] LU Y, WANG C P, GAO Y P, et al. Microstructure map for self-organized phase separation during film deposition [J]. Phys Rev Lett, 2012, 109: 086101-1-086101-5.
[98] KIM S G, KIM W T, SUZUKI T. Phase-field model for binary alloys [J]. Phys Rev E, 1999, 60: 7186-7197.
[99] EIKEN J, BOTTGER B, STEINBACH I. Multiphase-field approach for multicomponent alloys with extrapolation scheme for numerical application [J]. Phys Rev E, 2006, 73: 066122-1-066122-9.
[100] TIADEN J, NESTLER B, DIEPERS H J, et al. The multiphase-field model with an integrated concept for modeling solute diffusion [J]. Phys D, 1998, 115: 73-86.
[101] CAHN J W, HILLIARD J E. Free energy of a non-uniform system III: Nucleation in a two-component incompressible fluid [J]. J Chem Phys, 1959, 31: 688-699.
[102] WANG Y U, JIN Y M, CUITIÑO A, et al. Nanoscale phase field microelasticity theory of dislocations: model and 3D simulations [J]. Acta Mater, 2001, 49: 1847-1857.
[103] WANG Y U, JIN Y M, CUITIÑO A M, et al. Phase field microelasticity theory and modeling of multiple dislocation dynamics [J]. Appl Phys Lett, 2001, 78: 2324-2326.
[104] RODNEY D, LE BOUAR Y, FINEL A. Phase field methods and dislocations [J]. Acta Mater, 2003, 51: 17-30.
[105] SHEN C, WANG Y. Phase field model of dislocation networks [J]. Acta Mater, 2003, 51: 2595-2610.
[106] ZHOU N, SHEN C, MILLS M J, et al. Modeling displacive-diffusional coupled dislocation shearing of gamma prime precipitates in Ni-base superalloys [J]. Acta Mater, 2011, 59: 3484-3497.
[107] FAN D, CHEN L-Q. Computer simulation of grain growth using a continuum field model [J]. Acta Mater, 1997, 45: 611-622.
[108] CHEN Q, JEPPSSON J, ÅGREN J. Analytical treatment of diffusion during precipitate growth in multicomponent systems [J]. Acta Mater, 2008, 56: 1890-1896.
[109] CHEN Q, JOU H-J, STERNER G. TC-PRISMA users' guide and examples [M/OL]. Thermo-Calc Software AB, Stockholm, Sweden,
第 36 卷第 2 期 ■特约专稿
103
2011. [2012-09-04]. http://www.thermocalc.se/Library.htm.[110] ZBIB H M, RHEE M, HIRTH J P. On plastic deformation and the
dynamics of 3D dislocations [J]. Inter J Mech Sci, 1998, 40: 113-127.[111] MIGUEL M C, VESPIGNANI A, ZAPPERI S, et al. Intermittent
dislocation flow in viscoplastic deformation [J]. Nature, 2001, 410: 667-671.
[112] HORSTEMEYER M F, BASKES M I, PLIMPTON S J. Length scale and time scale effects on the plastic flow of fcc metals [J]. Acta Mater, 2001, 49: 4363-4374.
[113] ASARO R J. Crystal plasticity [J]. J Appl Mech, 1983, 50: 921-934.[114] LEBENSOHN R A, TOMÉ C N. A self-consistent anisotropic approach
for the simulation of plastic deformation and texture development of polycrystals: application to zirconium alloys [J]. Acta Metall Mater, 1993, 41: 2611-2624.
[115] FLECK N A, MULLER G M, ASHBY M F, et al. Strain gradient plasticity-theory and experiment [J]. Acta Metall Mater, 1994, 42: 475-487.
[116] HUTCHINSON J W. Plasticity at the micron scale [J]. Inter J Solids Struct, 2000, 37: 225-238.
[117] GURTIN M E. A gradient theory of single-crystal viscoplasticity that accounts for geometrically necessary dislocations [J]. J Mech Phys Solids, 2002, 50: 5-32.
[118] ASARO R J. Micromechanics of crystals and polycrystals [J]. Adv Appl Mech, 1983, 23: 1-115.
[119] BUDIANSKY B. Micromechanics [J]. Comput Struct, 1983, 16: 3-12.[120] GAO H, RICE J R. A first-order perturbation analysis of crack trapping
by arrays of obstacles [J]. J Appl Mech, 1989, 56: 828-836.[121] RUGGIERI C, PANONTIN T L, DODDS JR R H. Numerical
modeling of ductile crack growth in 3-D using computational cell elements [J]. Inter J Fract, 1996, 82: 67-95.
[122] WILKINSON D S, POMPE W, OESCHNER M. Modeling the mechanical behaviour of heterogeneous multi-phase materials [J]. Prog Mater Sci, 2001, 46: 379-405.
[123] WEINAN E, HUANG Z. Matching conditions in atomistic-continuum modeling of materials [J]. Phys Rev Lett, 2001, 87: 135501-1-135501-13.
[124] SHILKROT L E, MILLER R E, CURTIN W A. Multiscale plasticity modeling: coupled atomistic and discrete dislocation mechanics [J]. J Mech Phys Solids, 2004, 52: 755-787.
[125] ROTERS F, EISENLOHR P, HANTCHERLI L, et al. Overview of constitutive laws, kinematics, homogenization and multiscale methods in crystal plasticity finite-element modeling: theory, experiments, applications [J]. Acta Mater, 2010, 58: 1152-1211.
[126] VAITHYANATHAN V, WOLVERTON C, CHEN L-Q. Multiscale modeling of precipitate microstructure evolution [J]. Phys Rev Lett, 2002, 88: 125503-1-125503-4.
[127] HOYT J J, ASTA M, KARMA A. Atomistic and continuum modeling of dendrite solidification [J]. Mater Sci Eng R, 2003, 41: 121-163.
[128] LI J, NGAN A H W, GUMBSCH P. Atomistic modeling of mechanical behavior [J]. Acta Mater, 2003, 51: 5711-5742.
[129] BULATOV V, ABRAHAM F F, KUBIN L, et al. Connecting atomistic and mesoscale simulations of crystal plasticity [J]. Nature, 1998, 391: 669-672.
[130] ROBERTSON I M, SCHUH C A, VETRANO J S, et al. Towards an integrated materials characterization toolbox [J]. J Mater Res, 2011, 26: 1341-1383.
[131] ZHAO J-C. A Combinatorial approach for structural materials [J]. Adv Eng Mater, 2001, 3: 143-147.
[132] ZHAO J-C. The diffusion-multiple approach to designing alloys [J]. Annu Rev Mater Sci, 2005, 35: 51-73.
[133] JIN Z. A study on the range of stability of sigma phase in some ternary system [J]. Scand J Metall, 1981, 10: 178-187.
[134] ZHAO J-C, JACKSON M R, PELUSO L A, et al. Overview: a diffusion-multiple approach for mapping phase diagrams, hardness, and elastic modulus [J]. JOM, 2002, 54(7): 42-45.
[135] ZHAO J-C. Reliability of the diffusion-multiple approach for phase diagram mapping [J]. J Mater Sci, 2004, 12: 3913-3925.
[136] ZHANG Q, ZHAO J-C. Extracting interdiffusion coefficients from binary diffusion couples using traditional methods and a forward-simulation method [J]. Intermetallics, 2013, 34: 132-141.
[137] HUXTABLE S, CAHILL D G, FAUCONNIER V, et al. Thermal conductivity imaging at micrometre-scale resolution for combinatorial studies of materials [J]. Nature Mater, 2004, 3: 298-301.
[138] ZHENG X, CAHILL D G, ZHAO J-C. Thermal conductivity imaging of thermal barrier coatings [J]. Adv Eng Mater, 2005, 7: 622-626.
[139] ZHENG X, CAHILL D G, WEAVER R, et al. Micron-scale measurements of the coefficient of thermal expansion by time-domain probe beam deflection [J]. J Appl Phys, 2008, 104: 073509-1-073509-9.
[140] WEI C, ZHENG X, CAHILL D G, et al, Micron resolution spatially-resolved measurement of heat capacity using dual-frequency time-domain thermoreflectance [J]. Rev Sci Instr, 2013, 84: 071301-1-071301-9.
[141] ZHAO J-C, ZHENG X, CAHILL D G. Thermal conductivity mapping of the Ni–Al system and the beta-NiAl phase in the Ni–Al–Cr system [J]. Scripta Mater, 2012, 66: 935-938.
[142] TERADA Y, OHKUBO K, MOHRI T, et al. Thermal conductivity in nickel solid solutions [J]. J Appl Phys, 1997, 81: 2263-2268.
[143] TERADA Y, OHKUBO K, MOHRI T, et al. A comparative study of thermal conductivity in alloys and compounds [J]. Mater Sci Eng A, 2000, 278: 292-294.
[144] ZHAO J-C. Combinatorial approaches as effective tools in the study of phase diagrams and composition-structure-property relationships [J]. Prog Mater Sci, 2006, 51: 557-631.
[145] CAHILL D G, ZHENG X, ZHAO J-C. Spat ia l ly resolved measurements of thermal stresses by picosecond time-domain probe beam deflection [J]. J Thermal Stresses, 2010, 33: 9-14.
[146] GUILLAUME C E. Discovery of the anomaly of the nickel steels [J]. Proc Phys Soc London, 1920, 32: 374-404.
[147] ZHENG X, CAHILL D G, ZHAO J-C. Effect of MeV ion irradiation on the coefficient of thermal expansion of Fe–Ni Invar alloys: a combinatorial study [J]. Acta Mater, 2010, 58: 1236-1241.
[148] OLIVER W C, PHARR G M. An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments [J]. J Mater Res, 1992, 7: 1564-1580.
[149] DOERNER M F, NIX W D. A method for interpreting the data from depth-sensing indentation instruments [J]. J Mater Res, 1986, 1: 601-609.
[150] SCHMIDT A J, CHEAITO R, CHIESA M. A frequency-domain thermoreflectance method for the characterization of thermal properties [J]. Rev Sci Instr, 2009, 80: 094901-1-094901-6.
[151] LEE T Y, OHMORI K, SHIN C S, et al. Elastic constants of single-crystal TiNx (001) (0.67≤x≤1.0) determined as a function of x by picosecond ultrasonic measurements [J]. Phys Rev B, 2005, 71: 144106-1-144106-6.
[152] TAKEUCHI I, YANG W, CHANG K-S, et al. Monolithic multichannel ultraviolet detector arrays and continuous phase evolution in MgxZn1-xO composition spreads [J]. J Appl Phys, 2003, 94: 7336-7340.
[153] FUKUMURA T, OHTANI M, KAWASAKI M, et al . Rapid construction of a phase diagram of doped Mott insulators with a composition-spread approach [J]. Appl Phys Lett, 2000, 77: 3426-3428.
[154] WEI T, XIANG X-D, WALLACE-FREEDMAN W G, et al. Scanning tip microwave near-field microscope [J]. Appl Phys Lett, 1996, 68: 3506-3508.
[155] GAO C, WEI T, DUEWER F, et al. High spatial resolution quantitative microwave impedance microscopy by a scanning tip microwave near-field microscope [J]. Appl Phys Lett, 1997, 71: 1872-1874.
[156] BOGGILD P, GREY F, HASSENKAM T, et al. Direct measurement of the microscale conductivity of conjugated polymer monolayers [J].
Chinese Journal of Nature Vol. 36 No. 2 INVITED SPECIAL PAPER
104
Adv Mater, 2000, 12: 947-949.[157] CHUNG S-Y, CHIANG Y-M. Microscale measurements of the
electrical conductivity of doped LiFePO4 [J]. Electroch Solid-State Lett, 2003, 6: A278-A281.
[158] UCHIC M D, DIMIDUK D M, FLORANDO J N, et al. Samples dimensions influence strength and crystal plasticity [J]. Science, 2004, 305: 986-989.
[159] UCHIC M D, DIMIDUK D M. A methodology to investigate size scale effects in crystalline plasticity using uniaxial compression testing [J]. Mater Sci Eng A, 2005, 400-401: 268-278.
[160] XIANG X-D, SUN X, BRICEÑO G, et al. A combinatorial approach to materials discovery [J]. Science, 1995, 268: 1738-1740.
[161] DEHOFF R T. Quantitative serial sectioning analysis: preview [J]. J Microsc, 1983, 131: 259-263.
[162] UCHIC M D, GROEBER M A, DIMIDUK D M, et al . 3D microstructural characterization of nickel superalloys via serial-sectioning using a dual beam FIB-SEM [J]. Scripta Mater, 2006, 55: 23-28.
[163] ECHLIN M P, MOTTURA A, TORBET C J, et al. A new TriBeam system for three-dimensional multimodal materials analysis [J]. Rev Sci Instr, 2012, 83: 023701-1-023701-6.
[164] DINGLEY D J, RANDLE V. Microtexture determination by electron backscatter diffraction [J]. J Mater Sci, 1992, 27: 4545-4566.
[165] SCHWARTZ A J, KUMAR M, ADAMS B L. Electron Backscatter Diffraction in Materials Science [M]. New York: Kluwer Academic/Plenum Press, 2000.
[166] MIAO J, POLLOCK T M, JONES J W. Microstructural extremes and the transition from fatigue crack initiation to small crack growth in a polycrystalline nickel-base superalloy [J]. Acta Mater, 2012, 60: 2840-2854.
[167] ZUROB H S, HUTCHINSON C R, BRECHET Y, et al. Kinetic transitions during non-partitioned ferrite growth in Fe–C–X alloys [J]. Acta Mater, 2009, 57: 2781-2792.
[168] HUTCHINSON C R, FUCHSMANN A, ZUROB H S, et al. A novel experimental approach to identifying kinetic transitions in solid state phase transformations [J]. Scripta Mater, 2004, 50: 285-289.
[169] JANDELEIT B, SCHAEFER D J, POWERS T S, et al. Combinatorial materials science and catalysis [J]. Angew Chem Inter Ed, 1999, 38: 2494-2532.
[170] FUKUMURA T, YAMADA Y, TOYOSAKI H, et al. Exploration of
A perspective on the Materials Genome Initiative
ZHAO Ji-chengProfessor, Department of Materials Science and Engineering, The Ohio State University, Columbus, Ohio 43210, USA
Abstract U.S. President Obama introduced the Materials Genome Initiative (MGI) and clearly stated that the goal of MGI is “to discover, develop, manufacture, and deploy advanced materials at twice the speed than is possible today.” The pertinent whitepaper “Materials Genome Initiative for Global Competitiveness” released by the White House Office of Science and Technology Policy in June 2011 outlines the Materials Innovation Infrastructure as consisting of three platforms: computational tools, experimental tools and digital data. The MGI will accelerate materials design and deployment by: ①developing effective and reliable computational methods and software tools, ②developing high-throughput experimental methodologies to validate theories and to provide reliable experimental data to the materials databases, and ③establishing reliable and widely applicable databases and materials informatics tools. The ultimate intent of MGI is to usher in a new paradigm/culture of materials research and innovation where materials design is conducted by up-front simulations/predictions followed by key validation experiments in contrast to the current practice that is heavily based on experimental iterations and experiences.
[171] KOINUMA H, TAKEUCHI I. Combinatorial solid state chemistry of inorganic materials [J]. Nature Mater, 2004, 3: 429-438.
[172] MAIER W F, STOWE K, SIEG S. Combinatorial and high-throughput materials science [J]. Angew Chem Inter Ed, 2007, 46: 6016-6067.
[173] XIANG X-D. Combinatorial materials synthesis and screening: an integrated materials chip approach to discovery and optimization of functional materials [J]. Annu Rev Mater Sci, 1999, 29: 149-171.
[174] POTYRAILO R A, MIRSKY V M. Combinatorial and high-throughput development of sensing materials: the first ten years [J]. Chem Rev, 2008, 108: 770-813.
[175] AMIS E J, XIANG X-D, ZHAO J-C. Combinatorial materials science: what's new since Edison? [J]. MRS Bull, 2002, 27: 295-300.
[176] RAJAN K. Materials informatics [J]. Mater Today, 2005, 8(10): 38-45.[177] SUKUMAR N, KREIN M, LUO Q, et al. MQSPR modeling in
materials informatics: a way to shorten design cycles? [J]. J Mater Sci, 2012, 47: 7703-7715.
[178] ARNOLD S M. Paradigm shift in data content and informatics infrastructure required for generalized constitutive modeling of materials behavior [J]. MRS Bull, 2006, 31: 1013-1021.
[179] LE PAGE Y. Data mining in and around crystal structure databases [J]. MRS Bull, 2006, 31: 991-994.
[180] National Research Council. Application of lightweighting technology in military aircraft, vessels and vehicles [M]. Washington, D.C.: The National Academies Press, 2012: 118~119.
[181] KUEHMANN C J, OLSON G B. Computational materials design and engineering [J]. Mater Sci Technol, 2009, 25: 472-478.
[182] OLSON G B. Computational design of hierarchically structured materials [J]. Science, 1997, 277: 1237-1242.
[183] JIANG L, ZHAO J-C, FENG G. Nickel-containing alloys, method of manufacture thereof and articles derived therefrom [P]. World Patent Application WO2005056852, filed on September 29, 2004, published on June 23, 2005; U.S. Patent Application 20100135847, filed on October 21, 2009, published on June 3, 2010.
[184] LIU Z K. First-principles calculations and CALPHAD modeling of thermodynamics [J]. J Phase Equili Diff, 2009, 30: 517-534.
[185] LIU Z K. A materials research paradigm driven by computation [J]. JOM, 2009, 61(10): 18-20.