Department Publications

2020s

2025

86. Structural determination of a cubic Ni-rich phase in Hf-Ni-Ti

    Jason Meziere^†, Soumya Mohan, Brayden Bekker^‡, Hayden Oliver^‡, Luke Cvetko^‡, Aaron P. Stebner, and Gus L.W. Hart

    Acta Mater. 287, 120748 (2025).
    
87. Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters

    C. Braxton Owens^‡, Nithin Mathew, Tyce W. Olaveson^†, Jacob P. Tavenner, Edward M. Kober, Garritt J. Tucker, Gus L. W. Hart, and Eric R. Homer

    NPJ Comput. Mater. 11 (1), 21 (2025).
    

2024

84. Grain boundary solute segregation across the 5D space of crystallographic character

    Lydia Harris Serafin^†, Ethan R. Cluff^†, Gus L.W. Hart, and Eric R. Homer

    Acta Mater. 283, 120448 (2024).
    
85. Facet and energy predictions in grain boundaries: Lattice matching and molecular dynamics

    Bruno Dobrovolski, C. Braxton Owens^†, Gus L.W. Hart, Eric R. Homer, and Brandon Runnels

    Acta Mater. 274, 119962 (2024).
    

2023

82. Accelerating training of MLIPs through small-cell training

    Jason A. Meziere^†, Yu Luo, Yi Xia, Laurent Karim Béland, Mark R. Daymond, and Gus L. W. Hart

    J. Mat. Res., (2023).
    
83. A Set of Moment Tensor Potentials for Zirconium with Increasing Complexity

    Yu Luo, Jason A. Meziere^†, German D. Samolyuk, Gus L. W. Hart, Mark R. Daymond, and Laurent Karim Béland

    J. Chem. Theory Comput. 19 (19), 6848-6856 (2023).
    
84. Machine learning predictions of high-Curie-temperature materials

    Joshua F. Belot^‡, Valentin Taufour, Stefano Sanvito, and Gus L. W. Hart

    Appl. Phys. Lett. 123 (4), (2023).
    
85. Tensor-Reduced Atomic Density Representations

    Dávid P. Kovács, Ilyes Batatia, Miguel A. Caro, Gus L. W. Hart, Christoph Ortner, and Gábor Csányi

    Phys. Rev. Lett. 131 (2), 028001 (2023).
    
86. 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).
    

2022

77. 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).
    

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).
    
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).
    
78. Machine learning for alloys

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

    Nat. Rev. Mater. 6, 730-755 (2021).
    
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).
    
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).
    

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).
    
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).
    
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).
    

2010s

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).
    
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).
    
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).
    
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).
    

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).
    

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).
    
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).
    
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).
    
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).
    
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).
    

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).
    
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).
    
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).
    

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).
    
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).
    
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).
    

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).
    

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).
    
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).
    
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).
    
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).
    

2012

47. Substitution with vision

    Gus L. W. Hart

    Nature 491 (7426), 674-675 (2012).
    
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).
    
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).
    
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).
    
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).
    
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).
    

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).
    
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).
    
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).
    
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).
    
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).
    
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).
    

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).
    
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).
    
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).
    
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).
    
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).
    
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).
    
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).
    

2000s

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).
    
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).
    
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).
    
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).
    
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).
    

2008

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

    Gus L. W. Hart

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

    Gus L. W. Hart and Rodney W. Forcade

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

2007

21. Where are nature's missing structures?

    Gus L. W. Hart

    Nat. Mater. 6 (12), 941-945 (2007).
    
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).
    

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).
    

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).
    
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).
    
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).
    
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).
    
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)
    

2004

13. Boron alloying in GaN

    Laurian Escalanti and Gus L. W. Hart

    Appl. Phys. Lett. 84 (5), 705-707 (2004).
    
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).
    

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).
    

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).
    
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).
    
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).
    

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).
   
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).
   
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).
   

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).
   
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
   
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).
   
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).
   

^‡Undergraduate Student Author

^†Graduate Student Author