Department Publications

Author:

Gus Hart, All Years

2023

79. Relative grain boundary energies from triple junction geometry: Limitations to assuming the Herring condition in nanocrystalline thin films

    Matthew J. Patrick, Gregory S. Rohrer, Ooraphan Chirayutthanasak, Sutatch Ratanaphan, Eric R. Homer, Gus L． W. Hart, Yekaterina Epshteyn, and Katayun Barmak

    Acta Mater. 242, 118476 (2023).
    Journal
    

2022

78. Examination of computed aluminum grain boundary structures and energies that span the 5D space of crystallographic character

    Eric R. Homer, Gus L.W. Hart, C. Braxton Owens^†, Derek M. Hensley^‡, Jay C. Spendlove^†, and Lydia Harris Serafin^†

    Acta Mater. 234, 118006 (2022).
    Journal
    
79. Examination of computed aluminum grain boundary structures and energies that span the 5D space of crystallographic character

    Eric R. Homer, Gus L.W. Hart, C. Braxton Owens^†, Derek Hensley^†, Jay Spendlove^†, and Lydia Harris Serafin^‡

    Acta Mater. 234, 118006 (2022).
    Journal
    

2021

76. A General Algorithm for Calculating Irreducible Brillouin Zones

    Jeremy J. Jorgensen^†, John E. Christensen^‡, Tyler J. Jarvis, and Gus L. W. Hart

    Commun. Comput. Phys. 31 (2), 495-515 (2021).
    Journal
    
77. The AFLOW Library of Crystallographic Prototypes: Part 3

    David Hicks, Michael J. Mehl, Marco Esters, Corey Oses, Ohad Levy, Gus L.W. Hart, Cormac Toher, and Stefano Curtarolo

    Comput. Mater. Sci. 199, 110450 (2021).
    Journal
    
78. Machine learning for alloys

    Gus L. W. Hart, Tim Mueller, Cormac Toher, and Stefano Curtarolo

    Nat. Rev. Mater. 6, 730-755 (2021).
    Journal
    
79. Effectiveness of smearing and tetrahedron methods: best practices in DFT codes

    Jeremy Jorgensen^† and Gus L W Hart

    Model. Simul. Mater. Sci. Eng. 29 (6), 065014 (2021).
    Journal
    
80. Machine-learned interatomic potentials for alloys and alloy phase diagrams

    Conrad W. Rosenbrock^†, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, and Gus L. W. Hart

    NPJ Comput. Mater. 7 (1), 24 (2021).
    Journal
    

2020

71. The AFLOW Fleet for Materials Discovery

    Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, … Gus L. W. Hart, … (44 other authors)

    in Handbook of Materials Modeling: Methods: Theory and Modeling, (Springer, Cham).
    Book/Chapter
    
72. Generalized regular k-point grid generation on the fly

    Wiley S. Morgan^†, John E. Christensen^‡, Parker K. Hamilton^‡, Jeremy J. Jorgensen^‡, Branton J. Campbell, Gus L.W. Hart, and Rodney W. Forcade

    Comput. Mater. Sci. 173, 109340 (2020).
    Journal
    
73. High-throughput exploration of Li-alloy protection layers for high-performance lithium metal batteries

    Kedar Manandhar, Yaoyu Ren, Drew Stasak, Huilong Hou, Dylan Kirsch, Suchismita Sarker, … Gus Hart, … (8 other authors)

    ACS Appl. Energy Mater. 3 (3), 2547-2555 (2020).
    Journal
    

2019

68. Machine-Learning Informed Representations for Grain Boundary Structures

    Eric R. Homer, Derek M. Hensley^†, Conrad W. Rosenbrock^†, Andrew H. Nguyen, and Gus L. W. Hart

    Found. Phys. 6, 168 (2019).
    Journal
    
69. A robust algorithm for k-point grid generation and symmetry reduction

    Gus L W Hart, Jeremy J Jorgensen^†, Wiley S Morgan^†, and Rodney W Forcade

    J. Phys. Commun. 3 (6), 065009 (2019).
    Journal
    
70. Machine-learned multi-system surrogate models for materials prediction

    Chandramouli Nyshadham^†, Matthias Rupp, Brayden Bekker^‡, Alexander V. Shapeev, Tim Mueller, Conrad W. Rosenbrock^†, … and Gus L. W. Hart (2 other authors)

    NPJ Comput. Mater. 5 (1), 51 (2019).
    Journal
    
71. Accelerating high-throughput searches for new alloys with active learning of interatomic potentials

    Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W. Hart, and Alexander V. Shapeev

    Comput. Mater. Sci. 156, 148-156 (2019).
    Journal
    

2018

64. Efficiency of Generalized Regular k-point grids

    Wiley S. Morgan^†, Jeremy J. Jorgensen^†, Bret C. Hess, and Gus L.W. Hart

    Comput. Mater. Sci. 153, 424-430 (2018).
    Journal
    

2017

63. Discovering the building blocks of atomic systems using machine learning: application to grain boundaries

    Conrad W. Rosenbrock^†, Eric R. Homer, Gábor Csányi, and Gus L. W. Hart

    NPJ Comput. Mater. 3, 29 (2017).
    Journal
    
64. Generating derivative superstructures for systems with high configurational freedom

    Wiley S. Morgan^†, Gus L. W. Hart, and Rodney W. Forcade

    Comput. Mater. Sci. 136, 144-149 (2017).
    Journal
    
65. Robustness of the cluster expansion: Assessing the roles of relaxation and numerical error

    Andrew H. Nguyen, Conrad W. Rosenbrock^†, C. Shane Reese, and Gus L. W. Hart

    Phys. Rev. B 96, 014107 (2017).
    Journal
    
66. The AFLOW Library of Crystallographic Prototypes: Part 1

    Michael J. Mehl, David Hicks, Cormac Toher, Ohad Levy, Robert M. Hanson, Gus Hart, and Stefano Curtarolo

    Comput. Mater. Sci. 136, Supplement, s1-s828 (2017).
    Journal
    
67. Revisiting the revised Ag-Pt phase diagram

    Gus L.W. Hart, Lance J. Nelson^†, Richard R. Vanfleet, Branton J. Campbell, Marcel H.F. Sluiter, Jan H. Neethling, … (5 other authors)

    Acta Mater. 124, 325-332 (2017).
    Journal
    

2016

58. A computational high-throughput search for new ternary superalloys

    Chandramouli Nyshadham^†, Corey Oses, Jacob E. Hansen^†, Ichiro Takeuchi, Stefano Curtarolo, and Gus L.W. Hart

    Acta Mater. 122, 438-447 (2016).
    Journal
    
59. Numerical Algorithm for Pólya Enumeration Theorem

    Conrad W. Rosenbrock^†, Wiley S. Morgan^†, Gus L. W. Hart, Stefano Curtarolo, and Rodney W. Forcade

    JEA 12 (1), 1.11 (2016).
    Journal
    
60. First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides

    Demet Usanmaz, Pinku Nath, Jose J. Plata, Gus L. W. Hart, Ichiro Takeuchi, Marco Buongiorno Nardelli, Marco Fornaribg, and Stefano Curtarolo

    Phys. Chem. Chem. Phys. 18 (6), 5005-5011 (2016).
    Journal
    

2015

55. Strongly-coupled plasmas formed from laser-heated solids

    M. Lyon^†, S. D. Bergeson, G. Hart, and M. S. Murillo

    Sci. Rep. 5, 15693 (2015).
    Journal
    
56. The AFLOW standard for high-throughput materials science calculations

    Camilo E. Calderon, Jose J. Plata, Cormac Toher, Corey Oses, Ohad Levy, Marco Fornari, … Gus Hart, … (4 other authors)

    Comput. Mater. Sci. 108, 233-238 (2015).
    Journal
    
57. Finding the stable structures of N1−xWx with an ab initio high-throughput approach

    Michael J. Mehl, Daniel Finkenstadt, Christian Dane, Gus L. W. Hart, and Stefano Curtarolo

    Phys. Rev. B 91, 184110 (2015).
    Journal
    

2014

52. Revisiting the CuPt₃ prototype and the L1₃ structure

    Chumani Mshumi, Candace I. Lang, Lauren R. Richey^‡, K.C. Erb^‡, Conrad W. Rosenbrock^†, Lance J. Nelson^†, Richard R. Vanfleet, Harold T. Stokes, Branton J. Campbell, and Gus L. W. Hart

    Acta Mater. 73, 326-336 (2014).
    Journal
    

2013

51. Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach

    Gus L. W. Hart, Stefano Curtarolo, Thaddeus B. Massalski, and Ohad Levy

    Phys. Rev. X 3 (4), 041035 (2013).
    Journal
    
52. Cluster expansion made easy with Bayesian compressive sensing

    Lance J. Nelson^†, Vidvuds Ozolins, C. Shane Reese, Fei Zhou, and Gus L. W. Hart

    Phys. Rev. B 88 (15), 155105 (2013).
    Journal
    
53. The high-throughput highway to computational materials design

    Stefano Curtarolo, Gus L. W. Hart, Marco Buongiorno Nardelli, Natalio Mingo, Stefano Sanvito, and Ohad Levy

    Nat. Mater. 12 (3), 191-201 (2013).
    Journal
    
54. Compressive sensing as a paradigm for building physics models

    Lance J. Nelson^†, Gus L. W. Hart, Fei Zhou, and Vidvuds Ozolins

    Phys. Rev. B 87 (3), 035125 (2013).
    Journal
    

2012

47. Substitution with vision

    Gus L. W. Hart

    Nature 491 (7426), 674-675 (2012).
    News/Outreach
    
48. Generating derivative structures at a fixed concentration

    Gus L. W. Hart, Lance J. Nelson^†, and Rodney W. Forcade

    Comput. Mater. Sci. 59, 101-107 (2012).
    Journal
    
49. AFLOW: An automatic framework for high-throughput materials discovery

    Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart, Michal Jahnatek, Roman V. Chepulskii, Richard H. Taylor, … Harold T. Stokes, … (7 other authors)

    Comput. Mater. Sci. 58, 218-226 (2012).
    Journal
    
50. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

    Stefano Curtarolo, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kesong Yang, Richard H. Taylor, Lance J. Nelson^†, Gus L. W. Hart, … (4 other authors)

    Comput. Mater. Sci. 58, 227-235 (2012).
    Journal
    
51. Ground-state characterizations of systems predicted to exhibit L(1)1 or L1(3) crystal structures

    Lance J. Nelson^†, Gus L. W. Hart, and Stefano Curtarolo

    Phys. Rev. B 85 (5), 054203 (2012).
    Journal
    
52. Stable ordered structures of binary technetium alloys from first principles

    Ohad Levy, Junkai Xue, Shidong Wang, Gus L. W. Hart, and Stefano Curtarolo

    Phys. Rev. B 85 (1), 012201 (2012).
    Journal
    

2011

41. Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

    Michal Jahnatek, Ohad Levy, Gus L. W. Hart, Lance J. Nelson^†, Roman V. Chepulskii, J. Xue, and Stefano Curtarolo

    Phys. Rev. B 84 (21), 214110 (2011).
    Journal
    
42. Finding new phases for precipitate-hardening in platinum and palladium alloys

    Derek A. Carr^†, Jacqueline Corbitt^‡, Gregory R. Hart^†, Erin Gilmartin^‡, and Gus L.W. Hart

    Comput. Mater. Sci. 51 (1), 331-339 (2011).
    Journal
    
43. Guiding the experimental discovery of magnesium alloys

    Richard H. Taylor^†, Stefano Curtarolo, and Gus L. W. Hart

    Phys. Rev. B 84 (8), 084101 (2011).
    Journal
    
44. Large-Scale Lattice Gas Monte Carlo Simulations for the Generalized Ising Model

    Tobias C. Kerscher, Stefan Müller, Quinn O. Snell, and Gus L. W. Hart

    2011 IEEE International Parallel & Distributed Processing Symposium, (May 2011, Anchorage, AK).
    Proceedings
    
45. Density functional study of the L1(0)-alpha IrV transition in IrV and RhV

    Michael J. Mehl, Gus L. W. Hart, and Stefano Curtarolo

    J. Alloy. Compd. 509 (3), 560-567 (2011).
    Journal
    
46. Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations

    Ohad Levy, Michal Jahnatek, Roman V. Chepulskii, Gus L. W. Hart, and Stefano Curtarolo

    J. Am. Chem. Soc. 133 (1), 158-163 (2011).
    Journal
    

2010

35. Predictions of the Pt8Ti Phase in Unexpected Systems

    Richard H. Taylor, Stefano Curtarolo, and Gus L. W. Hart

    J. Am. Chem. Soc. 132 (19), 6851-6854 (2010).
    Journal
    
36. Hafnium binary alloys from experiments and first principles

    Ohad Levy, Gus L. W. Hart, and Stefano Curtarolo

    Acta Mater. 58 (8), 2887-2897 (2010).
    Journal
    
37. Structure maps for hcp metals from first-principles calculations

    Ohad Levy, Gus L. W. Hart, and Stefano Curtarolo

    Phys. Rev. B 81 (17), 174106 (2010).
    Journal
    
38. Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods

    Ohad Levy, Gus L. W. Hart, and Stefano Curtarolo

    J. Am. Chem. Soc. 132 (13), 4830-4833 (2010).
    Journal
    
39. Structure-property maps and optimal inversion in configurational thermodynamics

    Bjoern Arnold, Alejandro Diaz Ortiz, Gus L. W. Hart, and Helmut Dosch

    Phys. Rev. B 81 (9), 094116 (2010).
    Journal
    
40. The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles

    Ohad Levy, Roman V. Chepulskii, Gus L. W. Hart, and Stefano Curtarolo

    J. Am. Chem. Soc. 132 (2), 833-837 (2010).
    Journal
    
41. Ordered magnesium-lithium alloys: First-principles predictions

    Richard H. Taylor^†, Stefano Curtarolo, and Gus L. W. Hart

    Phys. Rev. B 81 (2), 024112 (2010).
    Journal
    

2009

28. UNCLE: a code for constructing cluster expansions for arbitrary lattices with minimal user-input

    D. Lerch, O. Wieckhorst, G. L. W. Hart, R. W. Forcade, and S. Mueller

    Model. Simul. Mater. Sci. Eng. 17 (5), 055003 (2009).
    Journal
    
29. Verifying predictions of the L1(3) crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration

    Gus L. W. Hart

    Phys. Rev. B 80 (1), 014106 (2009).
    Journal
    
30. Generating derivative structures from multilattices: Algorithm and application to hcp alloys

    Gus L. W. Hart and Rodney W. Forcade

    Phys. Rev. B 80 (1), 014120 (2009).
    Journal
    
31. Stability and instability of long-period superstructures in binary Cu-Pd alloys: A first principles study

    Stefan Barthlein, Elke Winning, Gus L. W. Hart, and Stefan Muller

    Acta Mater. 57 (5), 1660-1665 (2009).
    Journal
    
32. Cardiac inter-beat interval complexity is influenced by physical activity

    Benjamin J. Wilson, Gus L. W. Hart, and Allen C. Parcell

    Medical Physiology Online 1, (2009).
    Journal
    

2008

23. Computational materials science: Out of the scalar sand box

    Gus L. W. Hart

    Nat. Mater. 7 (6), 426-427 (2008).
    Journal
    
24. Algorithm for generating derivative structures

    Gus L. W. Hart and Rodney W. Forcade

    Phys. Rev. B 77 (22), 224115 (2008).
    Journal
    

2007

21. Where are nature's missing structures?

    Gus L. W. Hart

    Nat. Mater. 6 (12), 941-945 (2007).
    Journal
    
22. Reinterpreting the Cu-Pd phase diagram based on new ground-state predictions

    S. Baerthlein, G. L. W. Hart, A. Zunger, and S. Mueller

    J. Phys.: Condens. Matter 19 (3), 032201 (2007).
    Journal
    

2006

19. Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt: Density functional calculations

    Brian Kolb, Stefan Mueller, David B. Botts, and Gus L. W. Hart

    Phys. Rev. B 74 (14), 144206 (2006).
    Journal
    

2005

18. Direct enumeration of alloy configurations for electronic structural properties

    Peter A. Graf, Kwiseon Kim, Wesley B. Jones, and Gus L. W. Hart

    Appl. Phys. Lett. 87 (24), (2005).
    Journal
    
19. Nonmetal ordering in TiC1-xNx: Ground-state structure and the effects of finite temperature

    B. Kolb and G. L. W. Hart

    Phys. Rev. B 72 (22), 224207 (2005).
    Journal
    
20. Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys

    V. Blum, G. L. W. Hart, M. J. Walorski, and A. Zunger

    Phys. Rev. B 72 (16), 165113 (2005).
    Journal
    
21. Evolutionary approach for determining first-principles hamiltonians

    G. L. W. Hart, V. Blum, M. J. Walorski, and A. Zunger

    Nat. Mater. 4 (5), 391-394 (2005).
    Journal
    
22. Vacancy Ordering and non-stoichiometry in TiC and TiN

    Gus L. W. Hart, Barry M. Klein, and Shanadeen Begay

    Complex Inorganic Solids: Structural, Stability, and Magnetic Properties of Alloys, P. E. A. Turchi, A. Gonis, K. Rajan, and A. Meike (Eds.), Springer (Berlin 2005)
    Book/Chapter
    

2004

13. Boron alloying in GaN

    Laurian Escalanti and Gus L. W. Hart

    Appl. Phys. Lett. 84 (5), 705-707 (2004).
    Journal
    
14. A Coherency Strain Model for Hexagonal-Close-Packed Alloys

    Chris Varney, G. L. W. Hart, and C. Wolverton

    TMS Lett. 1 (2), 35 (2004).
    Journal
    

2003

11. Ordering tendencies in octahedral MgO-ZnO alloys

    M. Sanati, G. L. W. Hart, and A. Zunger

    Phys. Rev. B 68 (15), 155210 (2003).
    Journal
    

2002

10. Biaxial strain-modified valence and conduction band offsets of zinc-blende GaN, GaP, GaAs, InN, InP, and InAs, and optical bowing of strained epitaxial InGaN alloys

    P. R. C. Kent, Gus L. W. Hart, and Alex Zunger

    Appl. Phys. Lett. 81 (23), 4377 (2002).
    Journal
    
11. Obtaining Ising-like expansions for binary alloys from first principles

    A. Zunger, L. G. Wang, G. L. W. Hart, and M. Sanati

    Model. Simul. Mater. Sci. Eng. 10 (6), 685-706 (2002).
    Journal
    
12. Negative band gap bowing in epitaxial InAs/GaAs alloys and predicted band offsets of the strained binaries and alloys on various substrates

    Kwiseon Kim, Gus L. W. Hart, and Alex Zunger

    Appl. Phys. Lett. 80 (17), 3105-3107 (2002).
    Journal
    

2001

7. Origins of Nonstoichiometry and Vacancy Ordering in Sc1−x□xS

   Gus L. W. Hart and Alex Zunger

   Phys. Rev. Lett. 87 (27), 275508 (2001).
   Journal
   
8. Chemical bonding, elasticity, and valence force field models: A case study for α−Pt2Si and PtSi

   J. E. Klepeis, O. Beckstein, O. Pankratov, and G. L. W. Hart

   Phys. Rev. B 64 (15), 155110 (2001).
   Journal
   
9. First-principles elastic constants and electronic structure of α−Pt2Si and PtSi

   O. Beckstein, J. E. Klepeis, G. L. W. Hart, and O. Pankratov

   Phys. Rev. B 63 (13), 134112 (2001).
   Journal
   

2000

4. Electronic structure of BAs and boride III-V alloys

   Gus L. W. Hart and Alex Zunger

   Phys. Rev. B 62 (20), 13522-13537 (2000).
   Journal
   
5. BAs–GaAs Semiconductor Alloys as a Photovoltaic Alternative to Nitride Alloys

   G. L. W. Hart and A. Zunger

   National Center for Photovoltaics Program Review
   Proceedings
   
6. Phonon and elastic instabilities in MoC and MoN

   G. L. W. Hart and B. M. Klein

   Phys. Rev. B 61 (5), 3151-3154 (2000).
   Journal
   
7. Electronic structure of Cu1-xNixRh2S4 and CuRh2Se4: Band-structure calculations, x-ray photoemission, and fluorescence measurements

   G. L. W. Hart, W. E. Pickett, E. Z. Kurmaev, D. Hartmann, M. Neumann, A. Moewes, … (4 other authors)

   Phys. Rev. B 61 (6), 4230-4237 (2000).
   Journal
   

^‡Undergraduate Student Author

^†Graduate Student Author