Thermodynamics of the Zr-O system from first-principles calculations B Puchala, A Van der Ven Physical Review B 88 (9), 094108, 2013 | 250 | 2013 |
Collecting and analyzing microstructures in three dimensions: a fully automated approach JE Spowart, HE Mullens, BT Puchala JOM 55 (10), 35-37, 2003 | 188 | 2003 |
On the early stages of precipitation in dilute Mg–Nd alloys AR Natarajan, ELS Solomon, B Puchala, EA Marquis, A Van der Ven Acta Materialia 108, 367-379, 2016 | 129 | 2016 |
An energy basin finding algorithm for kinetic Monte Carlo acceleration B Puchala, ML Falk, K Garikipati The Journal of chemical physics 132 (13), 134104, 2010 | 120 | 2010 |
First-principles statistical mechanics of multicomponent crystals A Van der Ven, JC Thomas, B Puchala, AR Natarajan Annual Review of Materials Research 48, 27-55, 2018 | 115 | 2018 |
Stable p-type conduction from sb-decorated head-to-head basal plane inversion domain boundaries in ZnO nanowires AB Yankovich, B Puchala, F Wang, JH Seo, D Morgan, X Wang, Z Ma, ... Nano letters 12 (3), 1311-1316, 2012 | 76 | 2012 |
The Materials Commons: a collaboration platform and information repository for the global materials community B Puchala, G Tarcea, EA Marquis, M Hedstrom, HV Jagadish, JE Allison JOM 68 (8), 2035-2044, 2016 | 74 | 2016 |
Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs H Jacobsen, B Puchala, TF Kuech, D Morgan Physical Review B 86 (8), 085207, 2012 | 60 | 2012 |
Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions AR Natarajan, JC Thomas, B Puchala, A Van der Ven Physical Review B 96 (13), 134204, 2017 | 46 | 2017 |
PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science LK Aagesen, JF Adams, JE Allison, WB Andrews, V Araullo-Peters, ... JOM 70 (10), 2298-2314, 2018 | 44 | 2018 |
Misfit-driven β′′′ precipitate composition and morphology in Mg-Nd alloys S DeWitt, ELS Solomon, AR Natarajan, V Araullo-Peters, S Rudraraju, ... Acta Materialia 136, 378-389, 2017 | 40 | 2017 |
The continuum elastic and atomistic viewpoints on the formation volume and strain energy of a point defect K Garikipati, M Falk, M Bouville, B Puchala, H Narayanan Journal of the Mechanics and Physics of Solids 54 (9), 1929-1951, 2006 | 36 | 2006 |
Stable interstitial dopant–vacancy complexes in ZnO B Puchala, D Morgan Physical Review B 85 (19), 195207, 2012 | 35 | 2012 |
Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods NSH Gunda, B Puchala, A Van der Ven Physical Review Materials 2 (3), 033604, 2018 | 31 | 2018 |
Counterintuitive Reconstruction of the Polar O-Terminated ZnO Surface With Zinc Vacancies and Hydrogen R Jacobs, B Zheng, B Puchala, PM Voyles, AB Yankovich, D Morgan The Journal of Physical Chemistry Letters 7 (22), 4483-4487, 2016 | 31 | 2016 |
Atomistic modeling of As diffusion in ZnO B Puchala, D Morgan Physical Review B 85 (6), 064106, 2012 | 29 | 2012 |
High-temperature stability of δ′-ZrO MH Chen, B Puchala, A Van der Ven Calphad 51, 292-298, 2015 | 27 | 2015 |
Distortion-stabilized ordered structures in A2BB’O7 mixed pyrochlores G Pilania, B Puchala, BP Uberuaga npj Computational Materials 5 (1), 1-9, 2019 | 25 | 2019 |
Elastic effects on relaxation volume tensor calculations B Puchala, ML Falk, K Garikipati Physical Review B 77 (17), 174116, 2008 | 23 | 2008 |
A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations GH Teichert, NSH Gunda, S Rudraraju, AR Natarajan, B Puchala, ... Computational Materials Science 128, 127-139, 2017 | 19 | 2017 |