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James E. Saal, Ph.D. - Publications

Affiliations: 
2010 Pennsylvania State University, State College, PA, United States 
Area:
Materials Science Engineering, Condensed Matter Physics, Inorganic Chemistry
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40 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Antono E, Matsuzawa NN, Ling J, Saal JE, Arai H, Sasago M, Fujii E. Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole Conducting Organic Materials. The Journal of Physical Chemistry. A. PMID 32940470 DOI: 10.1021/Acs.Jpca.0C05769  0.317
2020 Scully JR, Inman SB, Gerard AY, Taylor CD, Windl W, Schreiber DK, Lu P, Saal JE, Frankel GS. Controlling the corrosion resistance of multi-principal element alloys Scripta Materialia. 188: 96-101. DOI: 10.1016/J.Scriptamat.2020.06.065  0.327
2019 Lu P, Saal JE, Olson GB, Li T, Sahu S, Swanson OJ, Frankel G, Gerard AY, Scully JR. Computational design and initial corrosion assessment of a series of non-equimolar high entropy alloys Scripta Materialia. 172: 12-16. DOI: 10.1016/J.Scriptamat.2019.07.003  0.313
2019 Li T, Swanson OJ, Frankel G, Gerard AY, Lu P, Saal JE, Scully J. Localized corrosion behavior of a single-phase non-equimolar high entropy alloy Electrochimica Acta. 306: 71-84. DOI: 10.1016/J.Electacta.2019.03.104  0.305
2018 Lu P, Saal JE, Olson GB, Li T, Swanson OJ, Frankel G, Gerard AY, Quiambao KF, Scully JR. Computational materials design of a corrosion resistant high entropy alloy for harsh environments Scripta Materialia. 153: 19-22. DOI: 10.1016/J.Scriptamat.2018.04.040  0.307
2018 Saal JE, Berglund IS, Sebastian JT, Liaw PK, Olson GB. Equilibrium high entropy alloy phase stability from experiments and thermodynamic modeling Scripta Materialia. 146: 5-8. DOI: 10.1016/J.Scriptamat.2017.10.027  0.393
2018 Wang D, Amsler M, Hegde VI, Saal JE, Issa A, Zhou B, Zeng X, Wolverton C. Crystal structure, energetics, and phase stability of strengthening precipitates in Mg alloys: A first-principles study Acta Materialia. 158: 65-78. DOI: 10.1016/J.Actamat.2018.07.041  0.387
2018 Peters MC, Doak JW, Saal JE, Olson GB, Voorhees PW. Using First-Principles Calculations in CALPHAD Models to Determine Carrier Concentration of the Binary PbSe Semiconductor Journal of Electronic Materials. 48: 1031-1043. DOI: 10.1007/S11664-018-6819-Z  0.368
2017 Furmanchuk A, Saal JE, Doak JW, Olson GB, Choudhary A, Agrawal A. Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach. Journal of Computational Chemistry. PMID 28960343 DOI: 10.1002/Jcc.25067  0.321
2017 Peters M, Doak J, Zhang W, Saal J, Olson G, Voorhees P. Thermodynamic modeling of the PbX (X=S,Te) phase diagram using a five sub-lattice and two sub-lattice model Calphad. 58: 17-24. DOI: 10.1016/J.Calphad.2017.05.001  0.365
2016 Emery AA, Saal JE, Kirklin S, Hegde VI, Wolverton C. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications Chemistry of Materials. 28: 5621-5634. DOI: 10.1021/Acs.Chemmater.6B01182  0.353
2016 Saal JE, Wolverton C. Energetics of antiphase boundaries in γ′ Co3(Al,W)-based superalloys Acta Materialia. 103: 57-62. DOI: 10.1016/J.Actamat.2015.10.007  0.318
2016 Kirklin S, Saal JE, Hegde VI, Wolverton C. High-throughput computational search for strengthening precipitates in alloys Acta Materialia. 102: 125-135. DOI: 10.1016/J.Actamat.2015.09.016  0.38
2015 Saal JE, Orlov D. Overview: Age-Hardenable Microalloying in Magnesium Jom. 67: 2425-2426. DOI: 10.1007/S11837-015-1585-3  0.34
2014 Ji YZ, Issa A, Heo TW, Saal JE, Wolverton C, Chen LQ. Predicting β′ precipitate morphology and evolution in Mg-RE alloys using a combination of first-principles calculations and phase-field modeling Acta Materialia. 76: 259-271. DOI: 10.1016/J.Actamat.2014.05.002  0.435
2014 Issa A, Saal JE, Wolverton C. Physical factors controlling the observed high-strength precipitate morphology in Mg-rare earth alloys Acta Materialia. 65: 240-250. DOI: 10.1016/J.Actamat.2013.10.066  0.36
2014 Saal JE, Wolverton C. Thermodynamic stability of Mg-based ternary long-period stacking ordered structures Acta Materialia. 68: 325-338. DOI: 10.1016/J.Actamat.2013.10.055  0.377
2013 Grindy S, Meredig B, Kirklin S, Saal JE, Wolverton C. Approaching chemical accuracy with density functional calculations: Diatomic energy corrections Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.075150  0.334
2013 Saal JE, Wolverton C. Thermodynamic stability of Co-Al-W L12 γ′ Acta Materialia. 61: 2330-2338. DOI: 10.1016/J.Actamat.2013.01.004  0.359
2013 Saal JE, Kirklin S, Aykol M, Meredig B, Wolverton C. Materials design and discovery with high-throughput density functional theory: The open quantum materials database (OQMD) Jom. 65: 1501-1509. DOI: 10.1007/S11837-013-0755-4  0.311
2012 Saal JE, Wolverton C. Thermodynamic stability of Mg-Y-Zn long-period stacking ordered structures Scripta Materialia. 67: 798-801. DOI: 10.1016/J.Scriptamat.2012.07.013  0.389
2012 Saengdeejing A, Saal JE, Manga VR, Liu ZK. Defects in boron carbide: First-principles calculations and CALPHAD modeling Acta Materialia. 60: 7207-7215. DOI: 10.1016/J.Actamat.2012.09.029  0.688
2012 Saal JE, Wolverton C. Solute-vacancy binding of the rare earths in magnesium from first principles Acta Materialia. 60: 5151-5159. DOI: 10.1016/J.Actamat.2012.06.016  0.358
2011 Kim D, Saal JE, Zhou L, Shang S, Du Y, Liu ZK. Thermodynamic modeling of fcc order/disorder transformations in the CoPt system Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 35: 323-330. DOI: 10.1016/J.Calphad.2011.04.005  0.598
2011 Wang Y, Saal JE, Wu P, Wang J, Shang S, Liu ZK, Chen LQ. First-principles lattice dynamics and heat capacity of BiFeO3 Acta Materialia. 59: 4229-4234. DOI: 10.1016/J.Actamat.2011.03.047  0.502
2010 Saal JE, Shang S, Wang Y, Liu ZK. Magnetic phase transformations of face-centered cubic and hexagonal close-packed Co at zero Kelvin. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 096006. PMID 21389433 DOI: 10.1088/0953-8984/22/9/096006  0.502
2010 Saal JE, Wang Y, Shang S, Liu ZK. Thermodynamic properties of Co3O4 and Sr6Co5O15 from first-principles. Inorganic Chemistry. 49: 10291-8. PMID 20942434 DOI: 10.1021/Ic100835A  0.554
2010 Saal JE, Shin D, Stevenson AJ, Messing GL, Liu ZK. First-principles thermochemistry and thermodynamic modeling of the Al 2O3-Nd2O3-SiO2-Y 2O3 pseudoquaternary system Journal of the American Ceramic Society. 93: 4158-4167. DOI: 10.1111/J.1551-2916.2010.03993.X  0.507
2010 Wang Y, Wang JJ, Saal JE, Shang SL, Chen LQ, Liu ZK. Phonon dispersion in Sr2RuO4 studied by a first-principles cumulative force-constant approach Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.172503  0.468
2010 Wang Y, Saal JE, Wang JJ, Saengdeejing A, Shang SL, Chen LQ, Liu ZK. Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.081104  0.687
2010 Shang SL, Saal JE, Mei ZG, Wang Y, Liu ZK. Magnetic thermodynamics of fcc Ni from first-principles partition function approach Journal of Applied Physics. 108. DOI: 10.1063/1.3524480  0.599
2010 Manga VR, Saal JE, Wang Y, Crespi VH, Liu ZK. Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al Journal of Applied Physics. 108. DOI: 10.1063/1.3513988  0.481
2010 Wang Y, Saal JE, Mei Z, Wu P, Wang J, Shang S, Liu ZK, Chen LQ. A first-principles scheme to phonons of high temperature phase: No imaginary modes for cubic SrTiO3 Applied Physics Letters. 97. DOI: 10.1063/1.3505338  0.655
2010 Zacherl C, Saal J, Wang Y, Liu Z. First-principles calculations and thermodynamic modeling of the Re–Y system with extension to the Ni–Re–Y system Intermetallics. 18: 2412-2418. DOI: 10.1016/J.Intermet.2010.08.032  0.721
2008 Saal JE, Shin D, Stevenson AJ, Messing GL, Liu ZK. First-principles calculations and thermodynamic modeling of the Al 2O3-Nd2O3 system Journal of the American Ceramic Society. 91: 3355-3361. DOI: 10.1111/J.1551-2916.2008.02618.X  0.592
2008 Shin D, Saal JE, Liu ZK. Thermodynamic modeling of the Cu-Si system Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 32: 520-526. DOI: 10.1016/J.Calphad.2008.05.003  0.538
2008 Liu Z, Hansen S, Murray J, Spencer P, Saal J. Summary of the CALPHAD XXXVI 2007 conference Calphad. 32: 9-31. DOI: 10.1016/J.Calphad.2007.11.002  0.39
2007 Saal JE, Shang S, Liu ZK. The structural evolution of boron carbide via ab initio calculations Applied Physics Letters. 91. DOI: 10.1063/1.2818661  0.531
2007 Saengdeejing A, Saal JE, Wang Y, Liu ZK. Effects of carbon in MgB2 thin films: Intrinsic or extrinsic Applied Physics Letters. 90. DOI: 10.1063/1.2717569  0.692
2007 Zhang H, Saal J, Saengdeejing A, Wang Y, Chen LQ, Liu ZK. Enthalpies of formation of magnesium compounds from first-principles calculations Magnesium Technology. 345-350. DOI: 10.1016/J.Intermet.2009.03.017  0.7
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