Curtarolo Group @ DUKE : Computational Materials Science

Energy Materials Laboratory - Curtarolo Group

Energy Materials Laboratory - Curtarolo Group

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aflowlib.org S. Curtarolo S. Wang K. Yang C. E. Calderon C. Toher K. M. Rasch R. Taylor J. Xue O. Levy G. Hart M. Buongiorno Nardelli

Thrusts

Thrust: alloy_theory

NEW [2/20/2013] 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).
Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013).

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).

O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, Uncovering technetium binary ordered structures from first principles, Phys. Rev. B 85, 012201 (BR) (2012).

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).

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).

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).

J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and Hjörvarsson, Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys, Phys. Rev. Lett. 108, 215503 (2012).

R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Guiding the experimental discovery of magnesium alloys, Phys. Rev. B 84, 084101 (2011).

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).

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).

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).

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).

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).

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).

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).

O. Levy, G. L. W. Hart, and S. Curtarolo, Hafnium binary alloys from experiments and first principles, Acta Mat. 58, 2887-2897 (2010).

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).

R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Ordered Magnesium-Lithium Alloys: First-Principles Predictions, Phys. Rev. B 81, 024112 (2010).

O. Levy, G. L. W. Hart, and S. Curtarolo, Structure maps for hcp metals from first principles calculations, Phys. Rev. B 81, 174106 (2010).
Note. This paper was part of the Phys. Rev. B Editor Suggestions for Volume 81.

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).

Thrust: electronic_structure

J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, Finding for unprecendentedly low thermal conductivity semiconductors via high-throughput materials modeling, submitted (2013).

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).

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).
Note. Research Highlights: F. Pulizzi, Thermopowerful guidelines, Nature Materials 11(1), 8 (2012).

W. Setyawan and S. Curtarolo, High-throughput electronic structure calculations: challenges and tools, Comp. Mat. Sci. 49, 299-312 (2010).

Thrust: thermoelectrics

J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, Finding for unprecendentedly low thermal conductivity semiconductors via high-throughput materials modeling, submitted (2013).

S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, Thermopower of molecular junctions, Nanoletters 9, 1011 (2009).

Thrust: superconductivity

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).

Thrust: scintillators

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, VV, pp (2013).

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. doi:10.1109/TNS.2012.2234136 (2013).

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) .

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).

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).

W. Setyawan and S. Curtarolo, High-throughput electronic structure calculations: challenges and tools, Comp. Mat. Sci. 49, 299-312 (2010).

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).

Thrust: review

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).

S. Curtarolo, W. Setyawan, and R. D. Diehl, Gas-Surface Interactions on Quasicrystals , Isr. J. Chem. 51(11-12), 1304-1313 (2011).

Thrust: nanoparticles

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).

R. V. Chepulskii and S. Curtarolo, Ab Initio Insights on the Shapes of Platinum Nanocatalysts, ACS-NANO 5(1), 247-254 (2011).

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).

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).

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): Computer Simulation Studies in Condensed Matter Physics XXI, Eds. D. P. Landau, S. P. Lewis and H.-B. Schuttler, Physics Procedia, 6, 16-26 (2010).

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).

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).

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).

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).

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).

Thrust: high_throughput