Publications



142. B. Meredig and C. Wolverton, "A Hybrid Computational-Experimental Approach for Crystal Structure Solution" Nature Materials (in press, 2012).



141. D. E. Farrell and C. Wolverton, "Structure and diffusion in liquid complex hydrides via ab initio molecular dynamics", Phys. Rev. B (in press, 2012).



140. J. He, I. Blum, H.-Q. Wang, S. Girard, J. W. Doak, L. Zhao, J.-C. Zheng, G. Casillas, C. Wolverton, M. Jose-Yacaman, D. Seidman, M. G. Kanatzidis, and V. P. Dravid, "Morphology Control of Nanostructures: Na-doped PbTe-PbS System" Nano Lett. (in press, 2012).



139. S. Kirklin, B. Meredig, and C. Wolverton, “High-Throughput Computational Screening of New Li-Ion Battery Anode Materials”, Adv. Energy Materials (in press, 2012).



138. J.E. Saal, C. Wolverton, "Thermodynamic Stability of Mg-Y-Zn Long-Period Stacking Ordered Structures", Scripta Mater. 67, 798 (2012).



137. J. W. Doak and C. Wolverton, "Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys", Phys. Rev. B 86, 144202 (2012).



136. D. Do, V. Ozolins, S. D. Mahanti, M.-S. Lee, Y. Zhang and C. Wolverton, "Physics of bandgap formation in Cu–Sb–Se based novel thermoelectrics: the role of Sb valency and Cu d levels", J. Phys. Condens. Matt. 24, 415502 (2012).



135. X. Chen, Y. Zhang, Y. Wang, W. Zhou, D. A. Knight, T. B. Yisgedu, Z. Huang, H. K. Lingam, B. Billet, T. J. Udovic, G. M. Brown, S. Shore, C. Wolverton, Ji-Cheng Zhao, "Structure Determination of an Amorphous Compound AlB4H11", Chem. Sci. 3, 3183 (2012).



134. L.-D. Zhao, J. He, S. Hao, C.-I. Wu, T. P. Hogan, C. Wolverton, V. P. Dravid, and M. G. Kanatzidis, "Raising the Thermoelectric Performance of p‑Type PbS with Endotaxial Nanostructuring and Valence-Band Offset Engineering Using CdS and ZnS", J. Amer. Chem. Soc. 134, 16327 (2012).



133. Y. Zhang, Y. Wang, K. Michel, and C. Wolverton, "First-principles Insight into the Degeneracy of Ground State LiBH4 Structures", Phys. Rev. B 86, 094111 (2012).



132. M.K.Y. Chan, C. Wolverton, and J.P. Greeley, "First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon", J. Amer. Chem. Soc. 134, 14362 (2012).



131. D. Shin and C. Wolverton, "The effect of native point defect thermodynamics on off-stoichiometry in β-Mg17Al12", Acta Mater. 60, 5135 (2012).



130. J.E. Saal and C. Wolverton, "Solute–vacancy binding of the rare earths in magnesium from first principles" Acta Mater. 60, 5151 (2012).



129. Y. Zhang and C. Wolverton, "Crystal Structures, Phase Stabilities, and Hydrogen Storage Properties of Metal Amidoboranes", J. Phys. Chem. C 116, 14224 (2012)



128. C. Booth-Morrison, Z. Mao, M. Diaz, D.C. Dunand, C. Wolverton, and D.N. Seidman, "Role of silicon in accelerating the nucleation of Al3(Sc,Zr) precipitates in dilute Al–Sc–Zr alloys", Acta Mater. 60, 4740 (2012).



127. M. M. Thackeray, C. Wolverton and E. D. Isaacs, "Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries", Energy Env. Sci. 5, 7854 (2012).



126. Y. Zhang, E. Majzoub, V. Ozoliņš, and C. Wolverton, "Theoretical Prediction of Metastable Intermediates in the Decomposition of Mg(BH4)2", J. Phys. Chem. C 116, 10522 (2012).



125. D.E. Farrell and C. Wolverton, "First-principles study of point defects under varied chemical potentials in Li4BN3H10", Phys. Rev. B 85, 174102 (2012).



124. W. Chen, P. Dalach, W. F. Schneider, and C. Wolverton, "Interplay between Subsurface Ordering, Surface Segregation, and Adsorption on Pt–Ti(111) Near-Surface Alloys", Langmuir 28, 4683 (2012).



123. Y. Zhang, E. Skoug, J. Cain, V. Ozoliņš, D. Morelli, and C. Wolverton, "First-principles description of anomalously low lattice thermal conductivity in thermoelectric Cu-Sb-Se ternary semiconductors", Phys. Rev. B 85, 054306 (2012).



122. C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, "Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)", J. Catal. 286, 88 (2012).



121. D. Liu, A. Sudik, J. Yang, P. Ferro, and C. Wolverton , "Hydrogen Storage Properties of 3Mg(NH2)2–2Li3AlH6", J. Phys. Chem. C, 116, 1485 (2012).



120. R. Gibala, W.A. Counts, and C. Wolverton, "Application of Density Functional Theory to Point Defect Anelasticity of Carbon-Containing Austenitic Alloys", Solid State Phenomena 184, 69 (2012).



119. D. Shin, C. Wolverton, J.R. Croy, M. Balasubramanian, S.H. Kang, C.M.L. Rivera, and M.M. Thackeray, "First-Principles Calculations, Electrochemical and X-ray Absorption Studies of Li-Ni-PO4 Surface-Treated xLi2MnO3·(1− x) LiMO2 (M= Mn, Ni, Co) Electrodes for Li-Ion Batteries", J. Electrochem. Soc. 159, A121 (2012).



118. D. J. Schmidt, W. Chen, C. Wolverton, and W. F. Schneider, "Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt (111)", J. Chem. Theory Comput. 8, 264 (2012).



117. A. E. Thompson and C. Wolverton, “First-Principles study of noble gas impurities and defects in UO2”, Phys. Rev. B 84, 134111 (2011).



116. D. S. Aidhy, Y. Zhang, and C. Wolverton, “Prediction of a Ca(BH4)(NH2) quaternary hydrogen storage compound from first-principles calculations”, Phys. Rev. B 84, 134103 (2011).



115. W. Chen, D. Schmidt, W. F. Schneider, and C. Wolverton, “Ordering and Oxygen Adsorption in Au-Pt/Pt(111) Surface Alloys”, J. Phys. Chem. C 115, 17915 (2011).



114. A. Biswas, D. J. Siegel, C. Wolverton, and D. N. Seidman, “Precipitates in Al-Cu alloys revisited: Atom-probe tomographic experiments and first-principles calculations of compositional evolution and interfacial segregation”, Acta Mater. 59, 6187 (2011).



113. W. Counts, C. Wolverton, and R. Gibala, “Binding of multiple H atoms to solute atoms in bcc Fe using first principles”, Acta Mater. 59, 5812 (2011).



112. Z. Mao, D. N. Seidman and C. Wolverton, “First-principles phase stability, magnetic properties and solubility in aluminum-rare-earth (Al-RE) alloys and compounds”, Acta Mater. 59, 3659 (2011).



111. Z. Mao, W. Chen, D. N. Seidman and C. Wolverton, “First-principles study of the nucleation and stability of ordered precipitates in ternary Al-Sc-Li alloys”, Acta Mater. 59, 3012 (2011).



110. D.S. Aihdy and C. Wolverton, “First-principles prediction of phase stability and crystal structures in Li-Zn and Na-Zn mixed-metal borohydrides”, Phys. Rev. B 83, 144111 (2011).



109. W. Q. Sun, C. Wolverton, A. R. Akbarzadeh, and V. Ozolins, “First-principles prediction of high-capacity, thermodynamically reversible hydrogen storage reactions based on (NH4)2B12H12“, Phys. Rev. B 83, 064112 (2011); Erratum: Phys. Rev. B 84, 099902 (2011).



108. W. Chen, D. Schmidt, W. F. Schneider, and C. Wolverton, “First-principles cluster expansion study of missing-row reconstructions of fcc (110) surfaces”, Phys. Rev. B 83, 075415 (2011).



107. B. Meredig, A. Thompson, H. A. Hansen, C. Wolverton, and A. van de Walle, “Method for locating low-energy solutions within DFT plus U”, Phys. Rev. B, 82 195128 (2010).



106. Y. Zhang, E. Majzoub, V. Ozolins, and C. Wolverton, “Theoretical prediction of different decomposition paths for Ca(BH4)2 and Mg(BH4)2“, Phys. Rev. B, 82, 174107 (2010).



105. D. Shin and C. Wolverton, “First-principles density functional calculations for Mg alloys: A tool to aid in alloy development”, Scripta Mater. 63, 680 (2010).



104. W. A. Counts, C. Wolverton, and R. Gibala, “First-principles energetics of hydrogen traps in a-Fe: Point defects”, Acta Mater. 58, 4730 (2010).



103. H. Zhang, Y. Wang, S. L. Shang, C. Ravi, C. Wolverton, L.-Q. Chen, and Z.-K. Liu, “Solvus boundaries of (meta)stable phases in the Al-Mg-Si system: First-principles phonon calculations and thermodynamic modeling”, Calphad 34, 20 (2010).



102. J.Yang, A. Sudik, C. Wolverton, and D. J. Siegel, “High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery”, Chem. Soc. Rev. 39, 656 (2010).



101. D. Shin and C. Wolverton, “First-principles study of solute-vacancy binding in magnesium”,

Acta Mater. 58, 531 (2010).



100. D. E. Farrell, D. Shin, and C. Wolverton, “First-principles molecular dynamics study of the structure and dynamic behavior of liquid Li4BN3H10”, Phys. Rev. B 80, 224201 (2009).



99. B. Meredig and C. Wolverton, “First-principles thermodynamic framework for the evaluation of thermochemical H2O- or CO2-splitting materials”, Phys. Rev. B 80, 245119 (2009); Erratum: Phys. Rev. B 83, 239901 (2011).



98. C. Weidenthaler, A. Pommerin, M. Felderhoff, W. Sun, C. Wolverton, B. Bogdanovic, and F. Schuth, “Complex Rare-Earth Aluminum Hydrides: Mechanochemical Preparation, Crystal Structure and Potential for Hydrogen Storage”, J. Amer. Chem. Soc. 131, 16735 (2009).



97. M. Mantina, Y. Wang, L. Q. Chen, Z.-K. Liu, and C. Wolverton, “First principles impurity diffusion coefficients”, Acta Mater. 57, 4102 (2009).



96. J. T. Vaughey, M. M. Thackeray, D. Shin, and C. Wolverton, “Studies of LaSn3 as a Negative Electrode for Lithium-Ion Batteries”, J. Electrochem. Soc. 156, A536 (2009).



95. A. R. Akbarzadeh, C. Wolverton, and V. Ozolins, “First-principles determination of crystal structures, phase stability, and reaction thermodynamics in the Li-Mg-Al-H hydrogen storage system”, Phys. Rev. B 79, 184102 (2009).



94. Y. S. Lee, Y. Kim, Y. W. Cho, D. Shapiro, C. Wolverton, and V. Ozolins, “Crystal structure and phonon instability of high-temperature b-Ca(BH4)2”, Phys. Rev. B 79, 104107 (2009).



93. V. Ozolins, E. H. Majzoub, and C. Wolverton, “First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System”, J. Amer. Chem. Soc. 131, 230 (2009).



92. A. Sudik, J. Yang, D. J. Siegel, C. Wolverton, R. O. Carter, and A. Drews, “Impact of Stoichiometry on the Hydrogen Storage Properties of LiNH2-LiBH4-MgH2 Ternary Composites”, J. Phys. Chem. C 113, 2004 (2009).



91. S.V. Barabash, V. Ozoliņš, and C. Wolverton, “First-principles theory of the coherency strain, defect energetics, and solvus boundaries in the PbTe-AgSbTe2 system”, Phys. Rev. B 78, 214109 (2008).



90. S.V. Barabash, V. Ozoliņš, and C. Wolverton, “First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in Thermoelectric AgPbmSbTem+2 Alloys”, Phys. Rev. Lett. 101, 155704 (2008).



89. M. Mantina, Y. Wang, R. Arroyave, L. Q. Chen, Z. K. Liu, and C. Wolverton, “First-Principles Calculation of Self-Diffusion Coefficients”, Phys. Rev. Lett. 100, 215901 (2008).



88. V. Ozoliņš, E. H. Majzoub, and C. Wolverton, "First-Principles Prediction of a Ground State Crystal Structure of Magnesium Borohydride", Phys. Rev. Lett. 100, 135501 (2008).



87. A. Predith, G. Ceder, C. Wolverton, K. Persson, and T. Mueller, “Ab initio prediction of ordered ground-state structures in ZrO2-Y2O3”, Phys. Rev. B 77, 144104 (2008).



86. A. Sudik, J. Yang, D. Halliday, and C. Wolverton, “Hydrogen Storage Properties in (LiNH2)2-LiBH4-(MgH2)X Mixtures (X = 0.0-1.0)”, J. Phys. Chem. C 112, 4384-4390 (2008).



85. A. C. To, W. K. Liu, G. B. Olson, T. Belytschko, W. Chen, M. S. Shephard, Y.-W. Chung, R. Ghanem, P. W. Voorhees, D. N. Seidman, C. Wolverton, J. S. Chen, B. Moran, A. J. Freeman, R. Tian, X. Luo, E. Lautenschlager, and A. D. Challoner, “Materials integrity in microsystems: a framework for a petascale predictive-science-based multiscale modeling and simulation system”, Computational Mechanics 4, 485 (2008).



84. C. Wolverton, D. J. Siegel, A. R. Akbarzadeh, and V. Ozolins, “Discovery of novel hydrogen storage materials: an atomic scale computational approach,” Journal of Physics: Condensed Matter 20, Art. No. 064228 (2008).



83. J. Yang, A. Sudik, D. Siegel, D. Halliday, A. Drews, R. O. Carter III, C. Wolverton, G. J. Lewis, J. W. A. Sachtler, J. J. Low, S. A. Faheem, D. A. Lesch, and V. Ozoliņš, “A Self-Catalyzing Hydrogen Storage Material,” Angewandte Chemie International Edition 47, 882-887 (2008). Featured in Chemical and Engineering News (January 28th, 2008).



82. J. Yang, A. Sudik, and C. Wolverton, “Destabilizing LiBH4 with a Metal (M = Mg, Al, Ti, V, Cr, or Sc) or Metal Hydride (MH2 = MgH2, TiH2, or CaH2)”, J. Phys. Chem. C 111, 19134 (2007).



81. A. R. Akbarzadeh, V. Ozoliņš, and C. Wolverton, “First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System”, Advanced Materials 19, 3233 (2007).



80. G. L. Lewis, et al., "High Throughput Screening of the Ternary LiNH2 – MgH2 – LiBH4 Phase Diagram", J. Alloys Comp. 446-447, 355 (2007).



79. J. Yang, A. Sudik, D. J. Siegel, D. Halliday, A. Drews, R. O. Carter III, and C. Wolverton, et al. “Hydrogen Storage Properties of 2 LiNH2 + LiBH4 + MgH2”, J. Alloys Comp. 446-447, 345 (2007).



78. D. J. Siegel, C. Wolverton, and V. Ozoliņš, "Thermodynamic Guidelines for the Prediction of Hydrogen Storage Reactions and their Application to Destabilized Hydride Mixtures”, Phys. Rev. B 76, 134102 (2007).



77. Y. Wang, C. Ravi, Z. K. Liu, L. Q. Chen and C. Wolverton, "First-Principles Calculations of b″-Mg5Si6/a-Al Interfaces", Acta Mater. 55, 5934 (2007).



76. C. Wolverton, “Solute-vacancy binding in aluminum”, Acta Materialia 55, 5867 (2007).



75. A. Sudik, J. Yang, D. Halliday, and C. Wolverton, "Kinetic Improvement in the Mg(NH2)2-LiH Storage System by Product Seeding" J. Phys. Chem. C 111, 6568 (2007).



74. J. Yang, A. Sudik, and C. Wolverton, "Activation of Hydrogen Storage Materials in the Li-Mg-N-H System: Effect on Storage Properties", J. Alloys Comp. 430, 334 (2007).



73. C. Wolverton and V. Ozoliņš, "Hydrogen Storage in Calcium Alanate: First-Principles Thermodynamics and Crystal Structures" Phys. Rev. B 75, 064101 (2007).



72. D. J. Siegel, C. Wolverton, and V. Ozoliņš, "Theoretical study of the reaction energetics and crystal structure of Li4BN3H10", Phys. Rev. B 75, 014101 (2007).


71. J. Allison, M. Li, C. Wolverton and X. Su, "Virtual Aluminum Castings – An Industrial Application of Integrated Computational Materials Engineering" JOM 58, 28 (2006).



70. J. Hafner, C. Wolverton, and G. Ceder, "Toward Computational Materials Design: The Impact of Density Functional Calculations on Materials Science", MRS Bulletin 31, 659 (2006).



69. C. Wolverton and V. Ozoliņš, "First-principles aluminum database: Energetics of binary Al alloys and compounds", Phys. Rev. B 73, 144104 (2006).



68. B. Magyari-Kope, V. Ozoliņš, and C. Wolverton, "Theoretical prediction of a novel structure and hydrogen storage energetics of Li2NH", Phys. Rev. B 73, 220101 (2006).



67. C. Ravi, C. Wolverton, and V. Ozolins, "Predicting Metastable Phase Boundaries in Al-Cu Alloys from First-Principles Calculations of Free Energies: The Role of Atomic Vibrations", Europhys. Lett. 73, 719 (2006).



66. D. M. C. Nicholson, R.I. Barabash, G. E. Ice, C. J. Sparks, J. Lee Robertson, and C. Wolverton, "Relationship between pair and higher order correlations in solid solutions and other Ising systems", J. Phys. Condens. Matt. 18, 11585 (2005).



65. C. Ravi and C. Wolverton, "Comparison of Thermodynamic Databases for 3xx and 6xxx Aluminum Alloys", Mater. Trans. 36A, 2013 (2005).


64. D. M. C. Nicholson, R.I. Barabash, G. E. Ice, C. J. Sparks, J. Lee Robertson, and C. Wolverton, "How Well Are Higher-Order Correlations in Alloys Determined by Pair Correlations?", TMS Letters 2, 61 (2005).




63. Jianwei Wang, C. Wolverton, Stefan Müller, Zi-Kui Liu, and Long-Qing Chen, "First-Principles Growth Kinetics and Morphological Evolution of Cu Nanoscale Particles in Al", Acta Mater. 53, 2759 (2005).
62. K. Ozturk, Y. Zhong, L.-Q. Chen, C. Wolverton, J. O. Sofo, and Z.-K. Liu, “Linking First-Principles Energetics to CALPHAD: An Application to Thermodynamic Modeling of the Al-Ca Binary System”, Met. Mater. Trans. 36A, 5 (2005).



61. Z.-K. Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer, and C. Wolverton, "An Integrated Framework for Multi-Scale Materials Simulation and Design", Journal of Computer-Aided Materials Design 11, 183 (2004).



60. J.A. Slane, C. Wolverton, and R. Gibala, "Experimental and Theoretical Evidence for Carbon-Vacancy Binding in Austenite", Met. Trans 35A, 2239 (2004).



59. C. Ravi and C. Wolverton, "First-Principles Study of Crystal Structure and Stability of Al-Mg-Si-(Cu) Precipitates", Acta Mater. 52, 4213 (2004).



58. C. N. Varney, G. L. W. Hart, and C. Wolverton, "A Coherency Strain Model for Hexagonal-Close-Packed Alloys ", TMS Letters 1, 35 (2004).



57. Chao Jiang, C. Wolverton, Jorge Sofo, Long-Qing Chen and Zi-Kui Liu, "First-Principles Study of Binary bcc Alloys using Special Quasirandom Structures" Phys. Rev. B 69, 214202 (2004).


56. V. Vaithyanathan, C. Wolverton, and L.-Q. Chen, "Multiscale Modeling of q' Precipitation in Binary Al-Cu Alloys ", Acta Mater., 52, 2973 (2004).



55. Yu Zhong, C. Wolverton, Y. Austin Chang and Zi-Kui Liu, "A Combined CALPHAD/First-Principles Remodeling of the Thermodynamics of Al-Sr: Unsuspected Ground State Energies by 'Rounding up the (Un)usual Suspects' ", Acta Mater., 52, 2739 (2004).



54. C. Wolverton, V. Ozolins, and M. D. Asta, “Hydrogen in Aluminum: First-Principles Calculations of Structure and Thermodynamics”, Phys. Rev. B 69, 144109 (2004).



53. S. Weakley, W. Donlon, C. Wolverton, J. W. Jones, and J. E. Allison, “Modeling the age hardening behavior of Al-Si-Cu alloys”, Met. Trans 35A, 2407 (2004).



52. J. A. Slane, C. Wolverton, and R. Gibala, “Carbon-vacancy interactions in austenitic alloys”, Mat. Sci. Eng. A 370, 67 (2004).



51. J. M. Boileau, C. A. Cloutier, L. A. Godlewski, P. A. Reeber-Symanski, C. Wolverton, and J. E. Allison, SAE 2003-01-0822 (2003).



50. A. Bogicevic and C. Wolverton, “Nature and strength of defect interactions in cubic stabilized zirconia”, Phys. Rev. B 67, 024106 (2003).



49. V. Vaithyanathan, C. Wolverton, and L.-Q. Chen, “Multiscale modeling of precipitate microstructure evolution”, Phys. Rev. Lett. 88, 125503 (2002)



48. C. Wolverton, X.-Y. Yan, R. Vijayaraghavan, and V. Ozolins, “Incorporating first-principles energetics in computational thermodynamics approaches”, Acta Mater. 50, 2187 (2002).



47. A. Bogicevic and C. Wolverton, “Elastic reversal of electrostatically-driven defect ordering in stabilized zirconias”, Europhys. Lett. 56, 393 (2001).



46. C. Wolverton, “Crystal structure and stability of complex precipitate phases in Al-Cu-Mg-(Si) and Al-Mg-Zn alloys”, Acta Mater. 49, 3129 (2001).



45. A. Bogicevic, C. Wolverton, G. Crosbie, and E. Stechel, “Defect ordering in aliovalently doped zirconia from first principles”, Phys. Rev. B 64, 14106 (2001).



44. C. Wolverton and V. Ozolins, “Entropically-favored ordering: The metallurgy of Al2Cu revisited”, Phys. Rev. Lett. 86, 5518 (2001).



43. L.-Q. Chen, V. Vaithyanathan, C. Wolverton, and Z.-K. Liu, “Modeling Phase Transformations and Microstructure Evolution in Solids”, MRS Bulletin 26, 197 (2001).



42. C. Wolverton and K. C. Hass, “Phase stability and structure of spinel-based transition aluminas”, Phys. Rev. B 63, 24102 (2001).



41. S. Muller, C. Wolverton, L.-W. Wang, and A. Zunger, “Prediction of alloy precipitate shapes from first principles”, Europhys. Lett. 55, 33 (2001)



40. S. Muller, C. Wolverton, L.-W. Wang, and A. Zunger, “Predicting the size- and temperature-dependent shapes of precipitates in Al-Zn alloys”, Acta Mater. 48, 4007 (2000).



39. C. Wolverton, “First-principle theory of 250,000-atom coherent alloy microstructure”, Model. Simul. Mat. Sci. 8, 323 (2000).



38. C. Wolverton, V. Ozolins, and A. Zunger, “Short-range order types in binary alloys: A reflection of coherent phase stability”, J. Phys. Condens. Matt. 12, 2749 (2000).



37. S. Muller, C. Wolverton, L. W. Wang, and A. Zunger, “Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc-Zn”, Phys. Rev. B 60, 16448 (1999).



36. C. Wolverton, “First-Principles Prediction of Equilibrium Precipitate Shapes in Al-Cu Alloys”, Phil. Mag. Lett. 79, 683 (1999).



35. C. Wolverton and A. Zunger, “First-principles theory of cation and intercalation ordering in LixCoO2”, J. Power Sources 81, 680 (1999).



34. C. Wolverton and A. Zunger, “Magnetic Destabilization of Ni7Al”, Phys. Rev. B 59, 12165 (1999).



33. V. Ozolins, C. Wolverton, and A. Zunger, “First-Principles Theory of Vibrational Effects on the Phase Stability of Cu-Au Compounds and Alloys”, Phys. Rev. B (Rapid Communications) 58, R5897 (1998).



32. C. Wolverton and A. Zunger, “First-Principles Theory of Vacancy Order-Disorder and Intercalation Battery Voltages in LixCoO2”, Phys. Rev. Lett. 81, 606 (1998).



31. C. Wolverton and A. Zunger, “Prediction of Li Intercalation and Battery Voltages in Cubic and Rhombohedral LixCoO2”, J. Electrochem. Soc. 145, 2424 (1998).



30. C. Wolverton, V. Ozolins, and A. Zunger, “First-Principles Theory of Short-Range Order in Size-Mismatched Metal Alloys: Cu-Au, Cu-Ag, and Ni-Au”, Phys. Rev. B 57, 4332 (1998).



29. V. Ozolins, C. Wolverton, and A. Zunger, “Effects of Anharmonic Strain on the Phase Stability of Epitaxial Films and Superlattices: Applications to Noble Metals”, Phys. Rev. B 57, 4816 (1998).



28. V. Ozolins, C. Wolverton, and A. Zunger, “Cu-Au, Ag-Au, Cu-Ag, and Ni-Au Intermetallics: First-Principles Study of Temperature-Composition Phase Diagrams and Structures”, Phys. Rev. B 57, 6427 (1998).



27. L. G. Ferreira, C. Wolverton, and A. Zunger, “Evaluating and Improving the Cluster Variation Method Entropy Functional for Ising Alloys”, J. Chem. Phys. 108, 2912 (1998).



26. A. F. Kohan, P. D. Tepesch, G. Ceder, and C. Wolverton, “Computation of Alloy Phase Diagrams at Low Temperatures”, Comp. Mat. Sci. 9, 389 (1998).



25. V. Ozolins, C. Wolverton, and A. Zunger, “Strain-Induced Shift in the Elastically Soft Direction of Epitaxially Grown Face-Centered-Cubic Metals”, Appl. Phys. Lett. 72, 427 (1998).



24. C. Wolverton and A. Zunger, “Cation- and Vacancy-Ordering in LixCoO2”, Phys. Rev. B 57, 2242 (1998).



23. V. Ozolins, C. Wolverton, and A. Zunger, “Comment: Anomalous Temperature Dependence of the X-ray Diffuse Scattering Intensity of Cu3Au”, Phys. Rev. Lett. 79, 955 (1997).



22. C. Wolverton and A. Zunger, “Ni-Au: A Testing Ground for Theories of Alloy Phase Stability”, Comp. Mat. Sci. 8, 107 (1997).



21. C. Wolverton, A. Zunger, and B. Schonfeld, “Invertible and Non-Invertible Alloy Ising Problems”, Solid State Commun. 101, 519 (1997).



20. C. Wolverton, A. Zunger, S. Froyen, and S. -H. Wei, “Point-Charge Electrostatics in Disordered Alloys”, Phys. Rev. B, 54, 7843 (1996).



19. C. Wolverton and A. Zunger, “Ising-like Description of Structurally Relaxed Ordered and Disordered Alloys”, Phys. Rev. Lett. 75, 3162 (1995).



18. C. Wolverton and A. Zunger, “First-Principles Theory of Short-Range Order, Electronic Excitations, and Spin Polarization in Ni-V and Pd-V Alloys”, Phys. Rev. B 52, 8813 (1995).



17. R. McCormack, D. de Fontaine, C. Wolverton, and G. Ceder, “Non-Empirical Phase Equilibria in the W-Mo-Cr System”, Phys. Rev. B 51, 15808 (1995).



16. C. Wolverton and A. Zunger, “Short- and Long-Range Order of the Binary Madelung Lattice”, Phys. Rev. B 51, 6876 (1995).



15. C. Wolverton and A. Zunger, “Comparison of Two Cluster-Expansion Methods for the Energetics of Pd-V Alloys”, Phys. Rev. B 50, 10548 (1994).



14. C. Wolverton, A. Zunger, and Z. -W. Lu, “Long- versus Short-range Order in Ni3V and Pd3V Alloys”, Phys. Rev. B (Rapid Communications) 49, 16058 (1994).



13. C. Wolverton and D. de Fontaine, “Site Substitution of Ternary Additions to Ni3Al (g’) from Electronic Structure Calculations,” Phys. Rev. B (Rapid Communications) 49, 12351 (1994).



12. C. Wolverton and D. de Fontaine, “Cluster Expansions of Alloy Energetics in Ternary Intermetallics,” Phys. Rev. B 49, 8627 (1994).



11. S. Ouannasser, J. Eugene, H. Dreyssé, C. Wolverton, and D. de Fontaine, “Study of Surface Segregation and Order in Ag-Pd Alloys”, Surf. Sci. 309, 826 (1994).



10. D. de Fontaine and C. Wolverton, “Cluster Approach to First-Principles Thermodynamics of Crystals,” Prog. of Theoretical Phys. Supplement 115, 115 (1994).



9. C. Wolverton, D. de Fontaine, and H. Dreyssé, “Global Volume Relaxations and Phase Stability in Disordered Pd-Rh Alloys” Phys. Rev. B 48, 5766 (1993).



8. C. Wolverton, G. Ceder, D. de Fontaine, and H. Dreyssé, “Ab-initio Determination of Structural Stability in fcc-based Transition Metal Alloys”, Phys. Rev. B 48, 726 (1993).



7. C. Wolverton, M. Asta, S. Ouannasser, H. Dreyssé, and D. de Fontaine, “New Developments in the Ab-Initio Determination of Transition Metal Alloy Phase Diagrams”, J. Chim. Phys. 90, 249 (1993).



6. D. de Fontaine and C. Wolverton, “Towards a First-Principles Thermodynamics of Solids,” Ber. Bunsenges. Phys. Chem. 96, 1503 (1992).



5. D. de Fontaine, C. Wolverton, M. Asta, and G. Ceder, “Prediction of Ordered Superstructure Phase Equilibria”, J. Phase Equilibria 13, 344 (1992).



4. C. Wolverton, G. Ceder, D. de Fontaine, and H. Dreyssé, “An Ab-Initio Ground State Study with Fourth Nearest Neighbor Cluster Interactions for fcc Pd-V Alloys”, Phys. Rev. B (Rapid Communications) 45, 13105 (1992).



3. R. Riedinger, H. Dreyssé, G. Ceder, C. Wolverton, and D. de Fontaine, “Electronic Structure of Disordered Alloys Described with a Reduced Set of Configurations”, Solid State Commun. 80, 489 (1991).



2. C. Wolverton, M. Asta, H. Dreyssé, and D. de Fontaine, “Effective Cluster Interactions from Cluster Variation Formalism - II”, Phys. Rev. B 44, 4914 (1991).



1. M. Asta, C. Wolverton, D. de Fontaine, and H. Dreyssé, “Effective Cluster Interactions from Cluster Variation Formalism - I”, Phys. Rev. B 44, 4907 (1991).
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