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Volumn 5, Issue , 2015, Pages

Materials Prediction via Classification Learning

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EID: 84940037979     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep13285     Document Type: Article
Times cited : (79)

References (60)
  • 1
    • 36849097674 scopus 로고
    • New model potential for pseudopotential calculations
    • Simons, G. New Model Potential for Pseudopotential Calculations. The Journal of Chemical Physics 55, 756-761 (1971).
    • (1971) The Journal of Chemical Physics , vol.55 , pp. 756-761
    • Simons, G.1
  • 2
    • 0038158185 scopus 로고
    • Pauli-force model potential for solids
    • Simons, G., Bloch, A. Pauli-Force Model Potential for Solids. Phys. Rev. B 7, 2754-2761 (1973).
    • (1973) Phys. Rev. B , vol.7 , pp. 2754-2761
    • Simons, G.1    Bloch, A.2
  • 5
    • 0000901192 scopus 로고
    • Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds
    • Chelikowsky, J. R., Phillips, J. C. Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds. Phys. Rev. B 17, 2453-2477 (1978).
    • (1978) Phys. Rev. B , vol.17 , pp. 2453-2477
    • Chelikowsky, J.R.1    Phillips, J.C.2
  • 6
    • 20444434288 scopus 로고
    • Pseudopotentials and crystal structure
    • In O'Keeffe & Navrotsky, A. (eds.) Elsevier Science
    • Cohen, M. L. Pseudopotentials and Crystal Structure. In O'Keeffe & Navrotsky, A. (eds.) Structure and Bonding in Crystals I 25-48 (Elsevier Science, 1981).
    • (1981) Structure and Bonding in Crystals i , pp. 25-48
    • Cohen, M.L.1
  • 7
    • 33644590557 scopus 로고
    • Quantum-defect orbital radii and the structural chemistry of simple solids
    • In O'Keeffe & Navrotsky, A. (eds.) Elsevier Science
    • Bloch, A. N., Schatteman, G. C. Quantum-Defect Orbital Radii and the Structural Chemistry of Simple Solids. In O'Keeffe & Navrotsky, A. (eds.) Structure and Bonding in Crystals I 49-71 (Elsevier Science, 1981).
    • (1981) Structure and Bonding in Crystals i , pp. 49-71
    • Bloch, A.N.1    Schatteman, G.C.2
  • 8
    • 84940020618 scopus 로고
    • Quantum theory and crystal chemistry
    • In O'Keeffe & Navrotsky, A. (eds.) Elsevier Science
    • Phillips, J. C. Quantum Theory and Crystal Chemistry. In O'Keeffe & Navrotsky, A. (eds.) Structure and Bonding in Crystals I 13-24 (Elsevier Science, 1981).
    • (1981) Structure and Bonding in Crystals i , pp. 13-24
    • Phillips, J.C.1
  • 10
    • 84944648082 scopus 로고
    • Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
    • Shannon, R. D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallographica Section A 32, 751-767 (1976).
    • (1976) Acta Crystallographica Section A , vol.32 , pp. 751-767
    • Shannon, R.D.1
  • 12
    • 0020003825 scopus 로고
    • An interpretation of structural sorting diagrams for AB type compounds using molecular orbital ideas
    • Burdett, J. K., Price, S. L. An interpretation of structural sorting diagrams for AB type compounds using molecular orbital ideas. Journal of Physics and Chemistry of Solids 43, 521-531 (1982).
    • (1982) Journal of Physics and Chemistry of Solids , vol.43 , pp. 521-531
    • Burdett, J.K.1    Price, S.L.2
  • 13
    • 0001454666 scopus 로고
    • On the crystal chemistry of normal valence compounds
    • Mooser, E., Pearson, W. B. On the crystal chemistry of normal valence compounds. Acta Crystallographica 12, 1015-1022 (1959).
    • (1959) Acta Crystallographica , vol.12 , pp. 1015-1022
    • Mooser, E.1    Pearson, W.B.2
  • 14
    • 0007328673 scopus 로고
    • The nature of the chemical bond. IV. The energy of single bonds and the relative electronegativity of atoms
    • Pauling, L. The Nature of the Chemical Bond. IV. The Energy of Single Bonds and the Relative Electronegativity of Atoms. Journal of the American Chemical Society 54, 3570-3582 (1932).
    • (1932) Journal of the American Chemical Society , vol.54 , pp. 3570-3582
    • Pauling, L.1
  • 15
    • 0000308882 scopus 로고
    • Spectroscopic analysis of cohesive energies and heats of formation of tetrahedrally coordinated semiconductors
    • Phillips, J. C., Van Vechten, J. A. Spectroscopic Analysis of Cohesive Energies and Heats of Formation of Tetrahedrally Coordinated Semiconductors. Phys. Rev. B 2, 2147-2160 (1970).
    • (1970) Phys. Rev. B , vol.2 , pp. 2147-2160
    • Phillips, J.C.1    Van Vechten, J.A.2
  • 16
    • 0017501879 scopus 로고
    • Structural pseudoion form factors
    • Phillips, J. Structural pseudoion form factors. Solid State Communications 22, 549-550 (1977).
    • (1977) Solid State Communications , vol.22 , pp. 549-550
    • Phillips, J.1
  • 17
    • 4244135677 scopus 로고
    • Structural stability of suboctet simple binary compounds
    • Machlin, E. S., Chow, T. P., Phillips, J. C. Structural Stability of Suboctet Simple Binary Compounds. Phys. Rev. Lett. 38, 1292-1295 (1977).
    • (1977) Phys. Rev. Lett. , vol.38 , pp. 1292-1295
    • MacHlin, E.S.1    Chow, T.P.2    Phillips, J.C.3
  • 19
    • 0001052051 scopus 로고
    • Systematization of the stable crystal structure of all AB-type binary compounds: A pseudopotential orbital-radii approach
    • Zunger, A. Systematization of the stable crystal structure of all AB-type binary compounds: A pseudopotential orbital-radii approach. Phys. Rev. B 22, 5839-5872 (1980).
    • (1980) Phys. Rev. B , vol.22 , pp. 5839-5872
    • Zunger, A.1
  • 21
    • 0041076687 scopus 로고
    • Electronic charge densities in semiconductors: Electron density calculations give new insights into the origins of the properties of solids
    • Cohen, M. L. Electronic Charge Densities in Semiconductors: Electron density calculations give new insights into the origins of the properties of solids. Science 179, 1189-1195 (1973).
    • (1973) Science , vol.179 , pp. 1189-1195
    • Cohen, M.L.1
  • 22
    • 0023482576 scopus 로고
    • Unified structural classification of AB2 molecules and solids from valence electron orbital radii
    • Andreoni, W., Galli, G. Unified structural classification of AB2 molecules and solids from valence electron orbital radii. Physics and Chemistry of Minerals 14, 389-395 (1987).
    • (1987) Physics and Chemistry of Minerals , vol.14 , pp. 389-395
    • Andreoni, W.1    Galli, G.2
  • 23
    • 0027609650 scopus 로고
    • Quantum diagrams and prediction of new materials
    • Rabe, K. M. Quantum Diagrams and Prediction of New Materials. Journal of Alloys and Compounds 197, 131-135 (1993).
    • (1993) Journal of Alloys and Compounds , vol.197 , pp. 131-135
    • Rabe, K.M.1
  • 24
    • 56749174885 scopus 로고    scopus 로고
    • A map for phase-change materials
    • Lencer, D. et al. A map for phase-change materials. Nat. Mater 7, 972-977 (2008).
    • (2008) Nat. Mater , vol.7 , pp. 972-977
    • Lencer, D.1
  • 25
    • 84858057930 scopus 로고    scopus 로고
    • Data mining for materials: Computational experiments with AB compounds
    • Saad, Y. et al. Data mining for materials: Computational experiments with AB compounds. Phys. Rev. B 85, 104104 (2012).
    • (2012) Phys. Rev. B , vol.85 , pp. 104104
    • Saad, Y.1
  • 26
    • 84897608202 scopus 로고    scopus 로고
    • Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single-and binary-component solids
    • Seko, A., Maekawa, T., Tsuda, K., Tanaka, I. Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single-and binary-component solids. Phys. Rev. B 89, 054303 (2014).
    • (2014) Phys. Rev. B , vol.89 , pp. 054303
    • Seko, A.1    Maekawa, T.2    Tsuda, K.3    Tanaka, I.4
  • 29
    • 70349764458 scopus 로고    scopus 로고
    • Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallics
    • Gschneidner, K. et al. Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallics. Acta Materialia 57, 5876-5881 (2009).
    • (2009) Acta Materialia , vol.57 , pp. 5876-5881
    • Gschneidner, K.1
  • 30
    • 40449141013 scopus 로고    scopus 로고
    • What is principal component analysis
    • Ringnér, M. What is principal component analysis? Nat Biotech 26, 303-304 (2008).
    • (2008) Nat Biotech , vol.26 , pp. 303-304
    • Ringnér, M.1
  • 31
    • 0141886924 scopus 로고    scopus 로고
    • A family of ductile intermetallic compounds
    • Gschneidner, K. et al. A family of ductile intermetallic compounds. Nat. Mater 2, 587-591 (2003).
    • (2003) Nat. Mater , vol.2 , pp. 587-591
    • Gschneidner, K.1
  • 32
    • 84875359111 scopus 로고    scopus 로고
    • Stability maps to predict anomalous ductility in B2 materials
    • Sun, R., Johnson, D. D. Stability maps to predict anomalous ductility in B2 materials. Phys. Rev. B 87, 104107 (2013).
    • (2013) Phys. Rev. B , vol.87 , pp. 104107
    • Sun, R.1    Johnson, D.D.2
  • 33
    • 84860146524 scopus 로고    scopus 로고
    • Extreme Poisson's ratios and their electronic origin in B2 CsCl-type AB intermetallic compounds
    • Wang, X. F., Jones, T. E., Li, W., Zhou, Y. C. Extreme Poisson's ratios and their electronic origin in B2 CsCl-type AB intermetallic compounds. Phys. Rev. B 85, 134108 (2012).
    • (2012) Phys. Rev. B , vol.85 , pp. 134108
    • Wang, X.F.1    Jones, T.E.2    Li, W.3    Zhou, Y.C.4
  • 34
    • 84886996545 scopus 로고    scopus 로고
    • Commentary: The materials project: A materials genome approach to accelerating materials innovation
    • Jain, A. et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials 1, 011002 (2013).
    • (2013) APL Materials , vol.1 , pp. 011002
    • Jain, A.1
  • 35
    • 84858989444 scopus 로고    scopus 로고
    • Aflowlib.ORG: A distributed materials property repository from high-throughput ab initio calculations
    • Curtarolo, S. et al. AFLOWLIB.ORG: A distributed materials property repository from high-throughput ab initio calculations. Computational Materials Science 58, 227-235 (2012).
    • (2012) Computational Materials Science , vol.58 , pp. 227-235
    • Curtarolo, S.1
  • 36
    • 0346388342 scopus 로고    scopus 로고
    • New developments in the inorganic crystal structure database (ICSD): Accessibility in support of materials research and design
    • Belsky, A., Hellenbrandt, M., Karen, V. L., Luksch, P. New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design. Acta Crystallographica Section B 58, 364-369 (2002).
    • (2002) Acta Crystallographica Section B , vol.58 , pp. 364-369
    • Belsky, A.1    Hellenbrandt, M.2    Karen, V.L.3    Luksch, P.4
  • 38
    • 84891805139 scopus 로고    scopus 로고
    • Crystal-chemistry guidelines for noncentrosymmetric a2bo4 ruddlesden-popper oxides
    • Balachandran, P. V., Puggioni, D., Rondinelli, J. M. Crystal-Chemistry Guidelines for Noncentrosymmetric A2BO4 Ruddlesden-Popper Oxides. Inorganic Chemistry 53, 336-348 (2014).
    • (2014) Inorganic Chemistry , vol.53 , pp. 336-348
    • Balachandran, P.V.1    Puggioni, D.2    Rondinelli, J.M.3
  • 39
    • 84897840142 scopus 로고    scopus 로고
    • Combinatorial screening for new materials in unconstrained composition space with machine learning
    • Meredig, B. et al. Combinatorial screening for new materials in unconstrained composition space with machine learning. Phys. Rev. B 89, 094104 (2014).
    • (2014) Phys. Rev. B , vol.89 , pp. 094104
    • Meredig, B.1
  • 40
    • 84897005801 scopus 로고    scopus 로고
    • Dissolving the periodic table in cubic zirconia: Data mining to discover chemical trends
    • 2014
    • Meredig, B., Wolverton, C. Dissolving the Periodic Table in Cubic Zirconia: Data Mining to Discover Chemical Trends. Chemistry of Materials 26, 1985-1991 (2014).
    • Chemistry of Materials , vol.26 , pp. 1985-1991
    • Meredig, B.1    Wolverton, C.2
  • 41
    • 84922819185 scopus 로고    scopus 로고
    • Materials cartography: Representing and mining materials space using structural and electronic fingerprints
    • Isayev, O. et al. Materials cartography: Representing and mining materials space using structural and electronic fingerprints. Chemistry of Materials 27, 735-743 (2015).
    • (2015) Chemistry of Materials , vol.27 , pp. 735-743
    • Isayev, O.1
  • 42
    • 51349111653 scopus 로고    scopus 로고
    • What are decision trees
    • Kingsford, C., Salzberg, S. L. What are decision trees? Nat Biotech 26, 1011-1013 (2008).
    • (2008) Nat Biotech , vol.26 , pp. 1011-1013
    • Kingsford, C.1    Salzberg, S.L.2
  • 43
    • 33845703344 scopus 로고    scopus 로고
    • What is a support vector machine
    • Noble, W. S. What is a support vector machine? Nat Biotech 24, 1565-1567 (2006).
    • (2006) Nat Biotech , vol.24 , pp. 1565-1567
    • Noble, W.S.1
  • 44
    • 84855199947 scopus 로고    scopus 로고
    • R Core Team. R R Foundation for Statistical Computing Vienna Austria
    • R Core Team. R: A Language and Environment for Statistical Computing. R Foundation for Statistical Computing, Vienna, Austria (2012).
    • (2012) A Language and Environment for Statistical Computing
  • 46
    • 76749092270 scopus 로고    scopus 로고
    • The WEKA data mining software: An Update
    • Hall, M. et al. The WEKA Data Mining Software: An Update. SIGKDD Explor. Newsl. 11, 10-18 (2009).
    • (2009) SIGKDD Explor. Newsl. , vol.11 , pp. 10-18
    • Hall, M.1
  • 47
    • 80555140075 scopus 로고    scopus 로고
    • Scikit-learn: Machine learning in python
    • Pedregosa, F. et al. Scikit-learn: Machine Learning in Python. Journal of Machine Learning Research 12, 2825-2830 (2011).
    • (2011) Journal of Machine Learning Research , vol.12 , pp. 2825-2830
    • Pedregosa, F.1
  • 48
    • 0010786475 scopus 로고    scopus 로고
    • On the influence of the kernel on the consistency of support vector machines
    • Steinwart, I. On the influence of the kernel on the consistency of support vector machines. J. Mach. Learn. Res. 2, 67-93 (2002).
    • (2002) J. Mach. Learn. Res. , vol.2 , pp. 67-93
    • Steinwart, I.1
  • 49
    • 0000459353 scopus 로고    scopus 로고
    • The lack of a priori distinctions between learning algorithms
    • Wolpert, D. H. The Lack of A Priori Distinctions Between Learning Algorithms. Neural Computation 8, 1341-1390 (1996).
    • (1996) Neural Computation , vol.8 , pp. 1341-1390
    • Wolpert, D.H.1
  • 50
    • 70349568754 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
    • Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter 21, 395502 (19pp) (2009).
    • (2009) Journal of Physics: Condensed Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 51
    • 41849095114 scopus 로고    scopus 로고
    • Restoring the density-gradient expansion for exchange in solids and surfaces
    • Perdew, J. P. et al. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Phys. Rev. Lett. 100, 136406 (2008).
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 136406
    • Perdew, J.P.1
  • 52
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892-7895 (1990).
    • (1990) Phys. Rev. B , vol.41 , pp. 7892-7895
    • Vanderbilt, D.1
  • 53
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • Monkhorst, H. J., Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188-5192 (1976).
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 54
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P., Burke, K., Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 55
    • 25744460922 scopus 로고
    • Projector augmented-wave method
    • Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953-17979 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1
  • 56
    • 84906318807 scopus 로고    scopus 로고
    • Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE= La-Lu)
    • Topsakal, M., Wentzcovitch, R. Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE= La-Lu). Computational Materials Science 95, 263-270 (2014).
    • (2014) Computational Materials Science , vol.95 , pp. 263-270
    • Topsakal, M.1    Wentzcovitch, R.2
  • 57
    • 0001486791 scopus 로고    scopus 로고
    • Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+ U study
    • Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+ U study. Phys. Rev. B 57, 1505-1509 (1998).
    • (1998) Phys. Rev. B , vol.57 , pp. 1505-1509
    • Dudarev, S.L.1    Botton, G.A.2    Savrasov, S.Y.3    Humphreys, C.J.4    Sutton, A.P.5
  • 58
    • 33645426115 scopus 로고
    • Efficient pseudopotentials for plane-wave calculations
    • Troullier, N., Martins, J. L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993-2006 (1991).
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2
  • 59
    • 13844305802 scopus 로고    scopus 로고
    • FINDSYM: Program for identifying the space-group symmetry of a crystal
    • Stokes, H. T., Hatch, D. M. FINDSYM: program for identifying the space-group symmetry of a crystal. Journal of Applied Crystallography 38, 237-238 (2005).
    • (2005) Journal of Applied Crystallography , vol.38 , pp. 237-238
    • Stokes, H.T.1    Hatch, D.M.2
  • 60
    • 43749120253 scopus 로고    scopus 로고
    • VESTA: A three-dimensional visualization system for electronic and structural analysis
    • Momma, K., Izumi, F. VESTA: a three-dimensional visualization system for electronic and structural analysis. Journal of Applied Crystallography 41, 653-658 (2008).
    • (2008) Journal of Applied Crystallography , vol.41 , pp. 653-658
    • Momma, K.1    Izumi, F.2


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