Energy Materials Laboratory - Curtarolo Group
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Publications
temp1: +39.6 C (high = +70.0 C) temp1: +39.5 C (high = +70.0 C) temp1: +42.5 C (high = +70.0 C) temp1: +40.5 C (high = +70.0 C) temp1: +36.5 C (high = +70.0 C) temp1: +36.8 C (high = +70.0 C) temp1: +42.0 C (high = +70.0 C) temp1: +42.0 C (high = +70.0 C)

  • 2014
  • 95. J. Carrete, N. Mingo, and S. Curtarolo, Low thermal conductivity of SnSe and existence of an easy axis for phonons, submitted, (2014). [pdf] [arxiv]
  • 94. O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints, (2014).
  • 93. L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional, submitted, (2014). [pdf] [arxiv]
  • NEW [7/17/2014] 92. R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, A RESTful API for exchanging materials data in the AFLOWLIB.org consortium, Comp. Mat. Sci. VVV, PPP (2014). [doi=10.1016/j.commatsci.2014.05.014] [pdf]
  • 91. A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, Infrared Absorption Spectrum of Brushite from First Principles, Chem. Mater. 26(9), 2934-2942 (2014). [doi=10.1021/cm500650t] [pdf]
  • 90. M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, First-principles study of the phase diagram of Tungsten Nitride, submitted, (2014). [pdf] [arxiv]
  • 89. E. Martínez-Guerra, F. Ortíz-Chi, S. Curtarolo, and R. de Coss, Pressure effects on the electronic structure and superconducting critical temperature of Li2B2, J. Phys.: Condens. Matter 26, 115701 (2014). [doi=10.1088/0953-8984/26/11/115701] [pdf]
  • 88. J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al13Co4(100) surface, J. Phys.: Condens. Matter 26, 095003 (2014). [doi=10.1088/0953-8984/26/9/095003] [pdf]
  • 85. J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput study, submitted (2014).
  • 84. J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling, Phys. Rev. X 4, 011019 (2014). [doi=10.1103/PhysRevX.4.011019] [pdf] [suppl]
  • 2013
  • 87. G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach, Phys. Rev. X 3, 041035 (2013). [doi=10.1103/PhysRevX.3.041035] [pdf]
    Note. Viewpoint: M. Fornari, Computational Materials Discovery Goes Platinum, Physics 6, 140 (2013). [pdf] [doi]
  • 86. L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, Effective and accurate representation of extended Bloch states on finite Hilbert spaces, Phys. Rev. B 88, 165127 (2013). [doi=10.1103/PhysRevB.88.165127] [pdf]
  • 83. M. Gascón, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr3(Ce) under isostatic pressure, Radiation Measurements, 56, 70-75 (2013). [doi=10.1016/j.radmeas.2013.04.017] [pdf]
  • 82. R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy, ACS Nano 7(2), 1100-1107 (2013). [doi=10.1021/nn304064u] [pdf] [suppl]
  • 81. S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design, Nature Materials 12(3), 191-201 (2013). [doi=10.1038/nmat3568] [pdf]
    Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
  • 79. S. Lam, M. Gascón, S. Podowitz, S. Curtarolo, and R. S. Feigelson, Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K, IEEE Trans. Nucl. Sci. 60(2), 993-999. [doi=10.1109/TNS.2012.2234136] [pdf]
  • 78. R. M. Gaumé, S. Lam, M. Gascón, W. Setyawan, S. Curtarolo, and R. S. Feigelson, An apparatus for studying scintillator properties at high isostatic pressures, Rev. Sci. Instrum. 84, 015109 (2013). [doi=10.1063/1.4773563] [pdf]
  • 2012
  • 80. G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science, J. Am. Ceram. Soc., 95(12) 3699-3712 (2012). [doi=10.1111/jace.12033] [pdf]
  • 77. K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, A search model for topological insulators with high-throughput robustness descriptors, Nature Materials 11(7), 614-619 (2012). [doi=10.1038/nmat3332] [pdf] [suppl]
  • 76. W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase, Acta Mat. 60(20), 7258-7264 (2012). [doi=10.1016/j.actamat.2012.09.045] [pdf]
  • 75. S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012). [doi=10.1016/j.commatsci.2012.02.002] [pdf]
  • 74. J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hjörvarsson, Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys, Phys. Rev. Lett. 108, 215503 (2012). [doi=10.1103/PhysRevLett.108.215503] [pdf] [suppl]
  • 73. S. Lam, M. Gascón, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaumé, Nonproportionality and Scintillation Studies of Eu:SrI2 From 295 to 5K, IEEE Trans. Nucl. Sci. 58(5), 2052-2056 (2012). [doi=10.1109/TNS.2012.2186317] [pdf]
  • 71. L. J. Nelson, G. L. W. Hart, and S. Curtarolo, Ground state characterizations of systems predicted to exhibit L11 or L13 crystal structures, Phys. Rev. B 85, 054203 (2012). [doi=10.1103/PhysRevB.85.054203] [pdf]
  • 70. O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, Stable ordered structures of binary technetium alloys from first principles, Phys. Rev. B 85, 012201 (BR) (2012). [doi=10.1103/PhysRevB.85.012201] [pdf]
  • 65. S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012). [doi=10.1016/j.commatsci.2012.02.005] [pdf]
  • 2011
  • 72. S. Curtarolo, W. Setyawan, and R. D. Diehl, Gas-Surface Interactions on Quasicrystals, Isr. J. Chem. 51(11-12), 1304-1313 (2011). [doi=10.1002/ijch.201100129] [pdf]
  • 69. H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, The ordering and growth of Xe films on the quasicrystalline approximant Al13Co4(100), Phys. Rev. B 84, 115454 (2011). [doi=10.1103/PhysRevB.84.115454] [pdf]
  • 68. S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations, Phys. Rev. X 1, 021012 (2011). [doi=10.1103/PhysRevX.1.021012] [pdf]
    Note. Research Highlights: F. Pulizzi, Thermopowerful guidelines, Nature Materials 11(1), 8 (2012). [pdf] [doi]
  • 67. M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, Ordered phases in ruthenium binary alloys from high-throughput first principles calculations, Phys. Rev. B 84, 214110 (2011). [doi=10.1103/PhysRevB.84.214110] [pdf]
  • 66. R. V. Chepulskii and S. Curtarolo, Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method, Appl. Phys. Lett. 99, 261902 (2011). [doi=10.1063/1.3671992] [pdf]
  • 64. W. Setyawan, R. M. Gaumé, S. Lam, R. S. Feigelson, and S. Curtarolo, High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials, ACS Comb. Sci. 13(4), 382-390 (2011). [doi=10.1021/co200012w] [pdf] [suppl]
  • 63. O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations, J. Am. Chem. Soc. 133(1), 158-163 (2011). [doi=10.1021/ja1091672] [pdf]
  • 61. R. V. Chepulskii and S. Curtarolo, Ab Initio Insights on the Shapes of Platinum Nanocatalysts, ACS-NANO 5(1), 247-254 (2011). [doi=10.1021/nn102570c] [pdf]
  • 60. K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra, Advanced Materials 23(4), 550-554 (2011). [doi=10.1002/adma.201003890] [pdf]
  • 59. M. Mehl, G. L. W. Hart, and S. Curtarolo, Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV, Journal of Alloys and Compounds 509, 560-567 (2011). [doi=10.1016/j.jallcom.2010.08.102] [pdf]
  • 54. R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Guiding the experimental discovery of magnesium alloys, Phys. Rev. B 84, 084101 (2011). [doi=10.1103/PhysRevB.84.084101] [pdf]
  • 2010
  • 62. R. V. Chepulskii and S. Curtarolo, First principles study of Ag, Au and Cu Surface Segregation in FePt-L10, Appl. Phys. Lett. 97, 221908 (2010). [doi=10.1063/1.3522652] [pdf]
  • 58. W. Setyawan and S. Curtarolo, High-throughput electronic structure calculations: challenges and tools, Comp. Mat. Sci. 49, 299-312 (2010). [doi=10.1016/j.commatsci.2010.05.010] [pdf]
    Note:
    Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014 (April 2014).
  • 57. O. Levy, G. L. W. Hart, and S. Curtarolo, Structure maps for hcp metals from first principles calculations, Phys. Rev. B 81, 174106 (2010). [doi=10.1103/PhysRevB.81.174106] [pdf]
    Note. This paper was part of the Phys. Rev. B Editor Suggestions for Volume 81.
  • 56. R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Predictions of the Pt8Ti phase in unexpected systems, J. Am. Chem. Soc. 132, 6851-6854 (2010). [doi=10.1021/ja101890k] [pdf]
  • 55. R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Ordered Magnesium-Lithium Alloys: First-Principles Predictions, Phys. Rev. B 81, 024112 (2010). [doi=10.1103/PhysRevB.81.024112] [pdf]
  • 53. O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, The new face of rhodium alloys: revealing ordered structures from first principles, J. Am. Chem. Soc. 132, 833-837 (2010). [doi=10.1021/ja908879y] [pdf]
  • 52. F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, Viscous State Effect on the Activity of Fe Nanocatalysts, ACS-NANO 4(11), 6950-6956 (2010). [doi=10.1021/nn101883s] [pdf]
  • 51. O. Levy, G. L. W. Hart, and S. Curtarolo, Hafnium binary alloys from experiments and first principles, Acta Mat. 58, 2887-2897 (2010). [doi=10.1016/j.actamat.2010.01.017] [pdf]
  • 50. R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, Surface segregation in nanoparticles from first principles: the case of FePt, Scripta Materialia 62, 179-182 (2010). [doi=10.1016/j.scriptamat.2009.10.019] [pdf]
  • 49. O. Levy, G. L. W. Hart, and S. Curtarolo, Uncovering compounds by synergy of cluster expansion and high-throughput methods, J. Am. Chem. Soc. 132, 4830-4833 (2010). [doi=10.1021/ja9105623] [pdf]
  • 42. S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite, Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. [doi=10.1016/j.phpro.2010.09.023] [pdf]
  • 2009
  • 48. H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, Surface geometry of C60 on Ag(111), Phys. Rev. Lett. 103, 056101 (2009). [doi=10.1103/PhysRevLett.103.056101] [pdf] [suppl]
    Note. This paper was part of the Phys. Rev. Lett. Editor Suggestions for Volume 103.
    Viewpoint: G. Held, Nanospheres on a silver plate, Physics 2, 64 (2009). [pdf] [doi]
    Cover: Cover for Phys. Rev. Lett. Volume 103, Issue 5 (2009) [pdf]

  • 47. R. V. Chepulskii and S. Curtarolo, Calculation of solubility in titanium alloys from first-principles, Acta Materialia 57, 5314 (2009). [doi=10.1016/j.actamat.2009.07.037] [pdf]
  • 46. W. Setyawan, R. M. Gaumé, R. S. Feigelson, and S. Curtarolo, Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials, IEEE Trans. Nucl. Sci. 56, 2989-2996 (2009). [doi=10.1109/TNS.2009.2027019] [pdf]
  • 45. S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, Thermopower of molecular junctions, Nanoletters 9, 1011 (2009). [doi=10.1021/nl8031229] [pdf]
  • 44. W. Setyawan, R. D. Diehl, and S. Curtarolo, Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces, Phys. Rev. Lett. 102, 055501 (2009). [doi=10.1103/PhysRevLett.102.055501] [pdf] [suppl]
  • 41. R. V. Chepulskii and S. Curtarolo, First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys, Phys. Rev. B 79, 134203 (2009). [doi=10.1103/PhysRevB.79.134203] [pdf] Note. This paper was part of the Phys. Rev. B Editor Suggestions for Volume 79.
  • 40. K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Rosen, A. R. Harutyunyan, and S. Curtarolo, Computational studies of catalytic particles for carbon nanotube growth, J. Comput. Theor. Nanosci. 6, 1-15 (2009). [doi=10.1166/jctn.2009.1001]
  • 2008
  • 43. R. D. Diehl, W. Setyawan, and S. Curtarolo, Gas Adsorption on Quasicrystalline Surfaces, J. Phys.: Condens. Matter 20, 314007 (2008). [doi=10.1088/0953-8984/20/31/314007] [pdf]
  • 39. S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth, Phys. Rev. B, 78, 054105 (2008). [doi=10.1103/PhysRevB.78.054105] [pdf]
  • 38. A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, Computational study of the thermal behavior of iron clusters on a porous substrate, Phys. Rev. B 77, 115450 (2008). [doi=10.1103/PhysRevB.77.115450] [pdf]
  • 37. A. N. Kolmogorov, M. Calandra, and S. Curtarolo, Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors, Phys. Rev. B 78, 094520 (2008). [doi=10.1103/PhysRevB.78.094520] [pdf]
  • 36. A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes, Phys. Rev. Lett. 100, 195502 (2008). [doi=10.1103/PhysRevLett.100.195502] [pdf]
  • 35. H. Duan, A. Rosen, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth, J. Nanosci. Nanotechnol. 8, 6170-6177 (2008). [doi=10.1166/jnn.2008.SW12] [pdf]
  • 2007
  • 34. A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles, Phys. Rev. B 75, 205426 (2007). [doi=10.1103/PhysRevB.75.205426] [pdf]
  • 33. M. Calandra, A. N. Kolmogorov, and S. Curtarolo, Search for high Tc in layered structures: The case of LiB, Phys. Rev. B 75, 144506 (2007). [doi=10.1103/PhysRevB.75.144506] [pdf]
  • 32. R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal, Phil. Mag. 87, 2973 (2007). [doi=10.1080/14786430701370843] [pdf]
  • 31. H. Duan, F. Ding, A. Rosen, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, Size dependent melting mechanisms of iron nanoclusters, Chemical Physics 333, 57-62 (2007). [doi=10.1016/j.chemphys.2007.01.005] [pdf]
  • 30. H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study, Eur. Phys. J. D 43, 185 (2007). [doi=10.1140/epjd/e2007-00109-6] [pdf]
  • 29. A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Rosen, A. Jiang, N. Awasthi, and S. Curtarolo, Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth, Appl. Phys. Lett. 90, 163120 (2007). [doi=10.1063/1.2730730] [pdf] [suppl]
  • 28. W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces, J. Phys.: Condens. Matter 19, 016007 (2007). [doi=10.1088/0953-8984/19/1/016007] [pdf]
    Note.
    This paper was selected in ``IOP Select'' based on one of more of the following criteria:
    1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research.
  • 2006
  • 27. G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, Data-mining driven quantum mechanics for the prediction of structure, MRS Bulletin 31, 981 (2006). [pdf]
  • 26. A. N. Kolmogorov and S. Curtarolo, Theoretical study of metal borides stability, Phys. Rev. B 74, 224507 (2006). [doi=10.1103/PhysRevB.74.224507] [pdf]
  • 25. K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co, Phys. Rev. B 73, 184203 (2006). [doi=10.1103/PhysRevB.73.184203] [pdf]
  • 24. F. Ding, A. Rosen, S. Curtarolo, and K. Bolton, Modeling the Melting of Supported Clusters, Appl. Phys. Lett. 88(13), 133110 (2006). [doi=10.1063/1.2187950] [pdf]
  • 23. W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, Xe films on a decagonal Al-Ni-Co quasicrystal surface, Phys. Rev. B 74, 125425 (2006). [doi=10.1103/PhysRevB.74.125425] [pdf]
  • 22. R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface, Phil. Mag. 86, 863-868 (2006). [doi=10.1080/14786430500227970] [pdf]
  • 21. A. N. Kolmogorov and S. Curtarolo, Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB2, Phys. Rev. B 73, 180501(R) (2006). [doi=10.1103/PhysRevB.73.180501] [pdf]
  • 2005
  • 20. S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys, Calphad 29, 163-211 (2005). [doi=10.1016/j.calphad.2005.01.002] [pdf]
    Awards:
    Best paper published in 2005 in Calphad, awarded in 2006.
    Most downloaded article of Calphad for the period October - December 2005.
  • 19. S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems, Calphad 29, 155-161 (2005). [doi=10.1016/j.calphad.2005.04.003] [pdf]
  • 18. S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, Evolution of order in Xe films on a quasicrystal surface, Phys. Rev. Lett. 95, 136104 (2005). [doi=10.1103/PhysRevLett.95.136104] [pdf] [suppl]
  • 17. D. Morgan, G. Ceder, and S. Curtarolo, High-Throughput and Data Mining with Ab-Initio Methods, Invited article for Journal Measurement Science & Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. 16, 296-301 (2005). [doi=10.1088/0957-0233/16/1/039] [pdf]
  • 2004
  • 16. S. Curtarolo, M. W. Cole, and R. D. Diehl, Wetting behavior of Xe on Cs and Cs/graphite, Phys. Rev. B 70, 115403 (2004). [doi=10.1103/PhysRevB.70.115403] [pdf]
  • 15. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability, Calphad 28, 79-90 (2004). [doi=10.1016/j.calphad.2004.05.002] [pdf]
  • 2003
  • 14. D. Morgan, G. Ceder, and S. Curtarolo, Data Mining Approach to Ab-Initio Prediction of Crystal Structure, MRS Proceedings Volume 804, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. [pdf]
  • 13. S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, Predicting Crystal Structures with Data Mining of Quantum Calculations, Phys. Rev. Lett. 91, 135503 (2003). [doi=10.1103/PhysRevLett.91.135503] [pdf]
  • 2002
  • 12. S. Curtarolo and G. Ceder, Dynamics of an Inhomogeneously Coarse Grained Multiscale System, Phys. Rev. Lett. 88, 255504 (2002). [doi=10.1103/PhysRevLett.88.255504] [pdf]
  • 11. S. Curtarolo and G. Ceder, Dynamics and thermodynamics of a system with multiple length scales, MRS Proceedings Volume 731, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. [pdf]
  • 2001
  • 10. F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure, Phys. Rev. Lett. 87, 206103 (2001). [doi=10.1103/PhysRevLett.87.206103] [pdf]
  • 2000
  • 9. G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, Uptake of gases in bundles of carbon nanotubes, Phys. Rev. B 62, 2173 (2000). [doi=10.1103/PhysRevB.62.2173] [pdf]
  • 8. S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, Computer simulation studies of wetting on heterogeneous surfaces, Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. [pdf] [arxiv]
  • 7. S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, Threshold for wetting at the triple point, Phys. Rev. E 61, 1670-1675, (2000). [doi=10.1103/PhysRevE.61.1670] [pdf]
  • 3. A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves, Optical and Quantum Electronics 32(10), 1161-1173 (2000). [doi=10.1023/A:1007046731793] [pdf]
  • 1999
  • 6. G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, Atoms in nanotubes: small dimension and variable dimensionality, Am. J. Phys. 67, 1170-1177, (1999). [doi=10.1119/1.19103] [pdf]
  • 5. S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces, Phys. Rev. E 59, 4402-4407, (1999). [doi=10.1103/PhysRevE.59.4402] [pdf]
  • 4. M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, Wetting transitions of Ne, Phys. Rev. E 59, 864-873, (1999). [doi=10.1103/PhysRevE.59.864] [pdf]
  • 2. A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves, Proc. SPIE 3666, 199-206, (1999). [doi=10.1117/12.347921] [pdf]
  • 1998
  • 1. A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution, Proc. JIEEEC '98, Amman - Jordan, April, (1998). [pdf]

  • AFLOWLIB SNAPSHOTS
  • 1. C.E. Calderon, O. Levy, G.L.W. Hart, and S. Curtarolo, AFLOWLIB.ORG: Snapshot of 3d-4d-5d binary intermetallics (2013-11-25), 112213 entries (2013). [pdf]
    •      Energy Materials Laboratory - Curtarolo Group - Mechanical Engineering and Materials Science - Duke University, 144 Hudson Hall, Box 90300, Durham NC 27708