Search Results - "Chepulskii, Roman V."

AFLOW: An automatic framework for high-throughput materials discovery by Curtarolo, Stefano, Setyawan, Wahyu, Hart, Gus L.W., Jahnatek, Michal, Chepulskii, Roman V., Taylor, Richard H., Wang, Shidong, Xue, Junkai, Yang, Kesong, Levy, Ohad, Mehl, Michael J., Stokes, Harold T., Demchenko, Denis O., Morgan, Dane

“…► We present AFLOW (Automatic Flow), a software framework for high-throughput materials. ► We describe standards and automatic correction techniques. ► We…”
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Ab Initio Insights on the Shapes of Platinum Nanocatalysts by Chepulskii, Roman V, Curtarolo, Stefano

“…Catalytic, chemical, optical, and electronic properties of nanocrystals are strongly influenced by their faceting. A variational approach based on quantum…”
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Ab initio theory of phase stability and structural selectivity in Fe-Pd alloys by Chepulskii, Roman V., Barabash, Sergey V., Zunger, Alex

“…In Fe-Pd alloys, the competing geometric (fcc versus bcc) and magnetic tendencies result in rich phase stability and ordering physics. Here, we study these…”
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Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations by Levy, Ohad, Jahnátek, Michal, Chepulskii, Roman V, Hart, Gus L. W, Curtarolo, Stefano

“…Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse…”
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The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles by Levy, Ohad, Chepulskii, Roman V, Hart, Gus L. W, Curtarolo, Stefano

“…The experimental and computational data on rhodium binary alloys is sparse despite its importance in numerous applications, especially as an alloying agent in…”
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Accelerating disorder–order transitions of FePt by preforming a metastable AgPt phase by Wen, Wei-Chih, Chepulskii, Roman V., Wang, Liang-Wei, Curtarolo, Stefano, Lai, Chih-Huang

“…Many approaches had been reported to successfully reduce the transition temperature of FePt from A1 to L10 phase, though without detailed knowledge. In this…”
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Calculation of solubility in titanium alloys from first principles by Chepulskii, Roman V., Curtarolo, Stefano

“…We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model…”
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Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab-initio method by Chepulskii, Roman V., Curtarolo, Stefano

“…The low-temperature phase diagram of bulk Co-Pt is studied with a high-throughput ab-initio method. Global, hcp-, and fcc-restricted convex hulls are…”
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First principles study of Ag, Au, and Cu surface segregation in FePt-L1 by Chepulskii, Roman V., Curtarolo, Stefano

“…Doping FePt nanoparticles could be a possible approach to achieve high L10 order and magnetic anisotropy. To address stability, first-principles studies of…”
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Ab initio magnetocrystalline anisotropy at nanoscale: The case of FePt by Chepulskii, Roman V., Butler, W. H.

“…The effect of the transition from bulk to nanoscale on the magnetocrystalline anisotropy (MCA) is studied from first principles for L1 0 -ordered FePt…”
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First-principles solubilities of alkali and alkaline-earth metals in Mg-B alloys by Chepulskii, Roman V., Curtarolo, Stefano

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Surface segregation in nanoparticles from first principles: The case of FePt by Chepulskii, Roman V., Butler, W.H., van de Walle, A., Curtarolo, Stefano

“…FePt nanoparticles are known to exhibit reduced L1 0 order with decreasing particle size. The phenomenon is addressed by investigating the thermodynamic…”
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First principles study of Ag, Au, and Cu surface segregation in FePt-L 1 0 by Chepulskii, Roman V., Curtarolo, Stefano

“…Doping FePt nanoparticles could be a possible approach to achieve high L 1 0 order and magnetic anisotropy. To address stability, first-principles studies of…”
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Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations by Jahnátek, Michal, Levy, Ohad, Hart, Gus L. W., Nelson, Lance J., Chepulskii, Roman V., Xue, J., Curtarolo, Stefano

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First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt by Barabash, Sergey V., Chepulskii, Roman V., Blum, Volker, Zunger, Alex

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Tuning of L1 sub(0) atomic order in Co-Pt nanoparticles: Ab initio insights by Chepulskii, Roman V, Butler, W H

“…Monte Carlo simulation of the atomic configurational behavior of Co-Pt nanoparticles is performed in wide temperature-composition-size ranges. The simulation…”
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Tuning of L 1 0 atomic order in Co-Pt nanoparticles: Ab initio insights by Chepulskii, Roman V., Butler, W. H.

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First-principles study of magnetic properties of L 1 0 -ordered MnPt and FePt alloys by Lu, Zhihong, Chepulskii, Roman V., Butler, W. H.

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Calculation of solubility in titanium alloys from first-principles by Chepulskii, Roman V, Curtarolo, Stefano

“…Acta Mater.57:5314-5323,2009 We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of…”
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The AFLOW Fleet for Materials Discovery by Toher, Cormac, Oses, Corey, Hicks, David, Gossett, Eric, Rose, Frisco, Nath, Pinku, Usanmaz, Demet, Ford, Denise C, Perim, Eric, Calderon, Camilo E, Plata, Jose J, Lederer, Yoav, Jahnátek, Michal, Setyawan, Wahyu, Wang, Shidong, Xue, Junkai, Rasch, Kevin, Chepulskii, Roman V, Taylor, Richard H, Gomez, Geena, Shi, Harvey, Supka, Andrew R, Orabi, Rabih Al Rahal Al, Gopal, Priya, Cerasoli, Frank T, Liyanage, Laalitha, Wang, Haihang, Siloi, Ilaria, Agapito, Luis A, Nyshadham, Chandramouli, Hart, Gus L. W, Carrete, Jesús, Legrain, Fleur, Mingo, Natalio, Zurek, Eva, Isayev, Olexandr, Tropsha, Alexander, Sanvito, Stefano, Hanson, Robert M, Takeuchi, Ichiro, Mehl, Michael J, Kolmogorov, Aleksey N, Yang, Kesong, D'Amico, Pino, Calzolari, Arrigo, Costa, Marcio, De Gennaro, Riccardo, Nardelli, Marco Buongiorno, Fornari, Marco, Levy, Ohad, Curtarolo, Stefano

“…The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the…”
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