2016

2015

2014

  • J. C. Thomas, J. Mirecki Millunchick, A. Van der Ven, N. A. Modine, 2014, "Comprehensive Phase Stability Analysis of the InAs/GaAl (001) Wetting Layer from First Principles", Physical Review B, 89, 205306
  • R. A. Enrique, A. Van der Ven, 2014, "Solute embrittlement of SiC", Journal of Applied Physics, 116, 113504
  • S. Rudraraju, A. Van der Ven, K. Garikipati, 2014, "Three-dimensional iso-geometric solutions to general boundary value problems of Toupin’s gradient elasticity theory at finite strains", Computer Methods in Applied Mechanics and Engineering, 278, 705-728
  • J. C. Thomas, A. Van der Ven, 2014, "Elastic properties and stress-temperature phase diagrams of high-temperature phases with low temperature lattice instabilities", Physical Review B, 90, 224105
  • H. Chi, H. Kim, J. C. Thomas, G. S. Shi, K. Sun, M. Abeykoon, E. S. Bozin, X. Shi, Q. Li, X. Shi, E. Kioupakis, A. Van der Ven, M. Kaviany, C. Uher, 2014, "Low temperature structural and transport anomalies in Cu2Se", Physical Review B, 89, 185209
  • L. Barnard, G. A. Young, B. Swoboda, S. Choudhury, A. Van der Ven, D. Morgan, J. D. Tucker, 2014, "Atomistic Modeling of the Order-Disorder Phase Transformation in the Ni2Cr Model Alloy", Acta Materialia, 81, 258-271
  • L. Liu, D. H. Chang, X. Q. Yu, Y. Janssen, Y. N. Zhou, J. M. Bai. J. Ko, K. W. Nam, L. J. Wu, Y. M. Zhu, G. G. Amatucci, A. Van der Ven, X. Q. Yang, P. Khalifah, 2014, "A nitrogen-containing cubic family of low volume change cathode materials for rechargeable Na-ion and Li-ion batteries", Chemistry of Materials, 26 (10), 3295-3305
  • K. A. See, M. Leskes, J. M. Griffin, S. Britto, P. D. Matthews, A. Emly, A. Van der Ven, D. S. Wright, A. J. Morris, C. P. Grey, R. Seshadri, 2014, "Ab Initio Structure Search and in Situ Li NMR Studies of Discharge Products in the Li-S Battery System", Journal of the American Chemical Society, 136, 16368-16377
  • H. C. Yu, C. Ling, J. Bhattacharya, J. C. Thomas, K. Thornton, A. Van der Ven, 2014, "Designing the next generation of high capacity battery electrodes", Energy and Environmental Science, 7 (5), 1760-1768
  • K. Zhang, M. B. Katz, B. Li, S. J. Kim, X. Du, X. Hao, J. R. Jokisaari, S. Zhang, G. W. Graham, A. Van der Ven, B. M. Bartlett, X. Pan, 2014, "Water-free Titania-Bronze Thin Films with Superfast Lithium Ion Transport", Advanced Materials, 26, 7365-7370

2013

  • A. Duzik, J. C. Thomas, A. Van der Ven, J. M. Millunchick, 2013, "Surface reconstruction stability and configurational disorder on Bi-terminated GaAs(001)", Physical Review B, 87, 035313
  • J. C. Thomas, N. Modine, A. Van der Ven, J. M. Millunchick, 2013, "Entropy-driven Stabilization of Surface Reconstructions on GaAs (001)", Physical Review B, 87, 075320
  • A. Van der Ven, J. Bhattacharya, A. Belak, 2013, "Understanding Li diffusion in Li-intercalation compounds", Accounts of Chemical Research, 46, 1216-1225
  • B. Puchala, A. Van der Ven, 2013, "Thermodynamics of the Zr-O system from first-principles calculations", Physical Review B, 88, 094108
  • J. C. Thomas, A. Van der Ven, 2013, "Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles", Physical Review B, 88, 214111
  • A. Van der Ven, B. Puchala, T. Nagase, 2013, "Ti and Zr based metal-air batteries", Journal of Power sources, 242, 400-404
  • A. Emly, E. Kioupakis, A. Van der Ven, 2013, "Phase stability and transport mechanisms in Li3OCl and Li3OBr anti-perovskite superionic conductors", Chemistry of Materials, 25, 4663-4670
  • V. K. Etacheri, Y. T. Kuo, A. Van der Ven, B. M. Bartlett, 2013, "Mesoporous TiO2-B Microflowers Composed of (1 –1 0) Facet Exposed Nanosheets for Fast Reversible Lithium-Ion Storage", Journal of Materials Chemistry A, 1, 12028-12032

2012

  • Y. Qi, Q. Xu, A. Van der Ven, 2012, "Chemically induced crack instability when electrodes fracture", Journal of the Electrochemical Society, 159 (11), A1838-1843
  • H. C. Yu, A. Van der Ven, K. Thornton, 2012, "Simulations of the Kirkendall-Effect-Induced Deformation of Thermodynamically Ideal Binary Diffusion Couples with General Geometries", Metallurgical and Materials Transactions A, 43 (10), 3481-3500
  • H. Chi, H. C. Kim, J. C. Thomas, X. L. Su, S. Stackhouse, M. Kaviany, A. Van der Ven, X. F. Tang and C. Uher, 2012, "Configuring pnicogen rings in skutterudites for low phonon conductivity", Physical Review B, 86, 195209
  • F. Wang, H. C. Yu, M. H. Chen, L. Wu, N. Pereira, K. Thornton, A. Van der Ven, Y. Zhu, G. Amatucci, J. Graetz, 2012, "Tracking lithium transport and electrochemical reactions in nanoparticles", Nature Communications, 3, 1201, doi: 10.1038/ncomms2185
  • A. Saracibar, A. Van der Ven, E. Arroyo Y De Dompablo, 2012, "Crystal structure, energetics and electrochemistry of Li2FeSiO4 polymorphs from first principles calculations", Chemistry of Materials, 24, 495-503
  • A. Belak, Y. Wang, A. Van der Ven, 2012, "Kinetics of anatase electrodes: the role of ordering, anisotropy and shape memory effects", Chemistry of Materials, 24 (15), 2894-2898
  • A. S. Dalton, A. A. Belak, A. Van der Ven, 2012, "The thermodynamics of lithium in TiO2(B) from first principles", Chemistry of Materials, 24, 1568-1574

2011

  • Qingchuan Xu, A. Van der Ven, 2011, "The effect of large vacancy concentration on self and interdiffusion coefficients: a first-principles study of B2-NiAl", Acta Materialia, 59, 1095-1104
  • J. Bhattacharya, A. Van der Ven, 2011, "First-principles study of competing mechanisms of non-dilute Li diffusion in spinel LixTi2S4", Physical Review B 83, 144302

2010

  • B. Swoboda, A. Van der Ven, D. Morgan, 2010, "Assessing Concentration Dependence of fcc Metal Alloy Diffusion Coefficients Using Kinetic Monte Carlo", J. Phase Equilibria and Diffusion 31(3), 250-259
  • J. C. Thomas, N. Modine, J. M. Millunchick, A. Van der Ven, 2010, "A systematic approach to determination of equilibrium surface structure", Physical Review B 82 (16) 165434
  • K. Persson, Y. Hinuma, Y. S. Meng, A. Van der Ven, G. Ceder, 2010, "Phase diagram and Li diffusion in graphitic carbon", Physical Review B, 82, 125416
  • K. Persson, Vijay Sethuraman, L. Hardwick, Y. Hinuma, Y. S. Meng, A. Van der Ven, V. Srinivasan, R. Kostecki, G. Ceder, 2010, "Directional dependence of Li diffusion in graphitic carbon and implications for high-rate anodes", Journal of Physical Chemistry Letters, 1, 1176-1180
  • A. Van der Ven, H. C. Yu, G. Ceder, K. Thornton, 2010, "Vacancy mediated substitutional diffusion in binary crystalline solids", Progress in Materials Science, 55 (2), 61-105
  • A. Van der Ven, J. C. Thomas, Q. Xu, J. Bhattacharya, 2010, "Linking the electronic structure of solids to their thermodynamic and kinetic properties", Mathematics and Computers in Simulation, 80 (7) 1393-1410
  • H. C. Kim, M. Kaviany J. C. Thomas, A. Van der Ven, C. Uher, B. Huang, 2010, "Structural order-disorder transitions and phonon conductivity of partially filled skutterudites", Physical Review Letters, 105, 265901
  • Qingchuan Xu, A Van der Ven, 2010, "Atomic transport in ordered compounds mediated by local disorder: diffusion in B2-NiAl", Physical Review B 81, 064303
  • J. Bhattacharya, A. Van der Ven, 2010, "Phase stability and non-dilute diffusion in lithium titanium spinel", Physical Review B 81, 104304

2009

  • J. C. Thomas, J. Mirecki-Millunchick, N. A. Modine, A. Van der Ven, 2009, "Surface Order of nanostructured Compound III-V Semiconductor Alloys", Physical Review B 80, 125315
  • Qingchuan Xu, A. Van der Ven, 2009, "Point-defect complexes in alloys: first-principles investigation of defect structure in B2 NiAl", Intermetallics, 17 (5), 319-329
  • A. Van der Ven, M. Wagemaker, 2009, "The role of surface energy and particle size distribution on open circuit voltage of Li ion battery electrodes", Electrochemistry Communications, 11, 881-884
  • M. Wagemaker, F. M. Mulder, A. Van der Ven, 2009, "The role of surface and interface energy on phase stability of nano-sized insertion compounds", Advanced Materials, 21 (25-26), 2703
  • A. Van der Ven, K. Garikipati, S. Kim, M. Wagemaker, 2009, "The role of coherency strains on phase stability in LixFePO4: Needle crystallites minimize coherency strain and overpotential", Journal of the Electrochemical Society, 156 (11), A949-A957

2008

  • J. E. Bickel, N. A. Modine, A. Van der Ven, J. Mirecki Millunchick, 2008, "Atomic size mismatch strain induced surface reconstructions", Applied Physics Letters, 92, 062103
  • H. C. Yu, A. Van der Ven, K. Thornton, 2008, "Kirkendall enhanced diffusion along grain boundaries", Applied Physics Letters, 93, 091908
  • J. Bhattacharya, A. Van der Ven, 2008, "Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation", Acta Materialia, 56, 4226-4232
  • A. Van der Ven, J. C. Thomas, Qingchuan Xu, B. Swoboda, D. Morgan, 2008, "Non-dilute diffusion in layered intercalation compounds: LixTiS2", Physical Review B 78, 104306

2007

  • H. C. Yu, D. H. Yeon, A. Van der Ven, K. Thornton, 2007, "Substitutional diffusion and the Kirkendall effect in binary crystalline solids containing discrete vacancy sources and sinks", Acta Materialia, 55, 6690-6704
  • Qingchuan Xu, A. Van der Ven, 2007, "First-principles investigation of metal-hydride phase stability: The Ti-H system", Physical Review B 76, 064207

Selected publications before 2006

  • A. Van der Ven, D. Morgan, Y. S. Meng, G. Ceder, 2006, "Phase stability of Nickel hydroxides and oxyhydroxides", Journal of the Electrochemical Society, 153, A210
  • B. C. Han, A. Van der Ven, G. Ceder, B. J. Hwang, 2005, "Surface segregation and ordering of alloy catalysts in the presence of adsorbates", Physical Review B, 72, 205409
  • A. Van der Ven, G. Ceder, 2005, "Vacancies in binary alloys treated with the cluster expansion", Physical Review B, 71, 054102
  • A. Van der Ven, G. Ceder, 2005, "First principles calculation of the interdiffusion coefficient in binary alloys", Physical Review Letters, 94, 045901
  • A. Van der Ven, G. Ceder, 2004, "The thermodynamics of decohesion", Acta Materialia, 52(5),1223
  • H. Tang, A. Van der Ven, B. L. Trout, 2004, "Phase diagram of oxygen adsorption on platinum (111) surfaces from first principles", Physical Review B, 70(4),045420
  • B. C. Han, A. Van der Ven, D. Morgan, G. Ceder, 2004, "Electrochemical modeling of intercalation processes with phase field models", Electrochimica Acta, 49(26),4691
  • D. Morgan, A. Van der Ven, G. Ceder, 2004, "First-principles Study of LiFePO4 Olivine Cathode Material", Electrochemical and Solid State Letters 7(3), A30
  • A. Van der Ven, G. Ceder, 2004, "Ordering in Lix(Ni0.5Mn0.5)O2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries", Electrochemistry Communications, 6(10),1045
  • H. Smithson, D. Morgan, C. Marianetti, A. Van der Ven, A. Predith, G. Ceder, 2002, "First principles study of the stability and electronic structure of metal hydrides", Physical Review B 66, 144107
  • J. Reed, G. Ceder, A. Van der Ven, 2001, "Layered-to-Spinel Phase Transition in LixMnO2", Electrochemical and Solids State Letters, 4 (6), A78
  • A. Van der Ven, G. Ceder, 2001, "Lithium diffusion mechanisms in layered intercalation compounds", Journal of Power Sources, 97-8, 529
  • A. Van der Ven, G. Ceder, M. Asta, P. D. Tepesch, 2001, "First principles theory of ionic diffusion with non-dilute carriers", Physical Review B, 64, 184307
  • A. Van der Ven, G. Ceder, 2000, "Lithium diffusion in layered LixCoO2", Electrochemical and Solid State Letters, 3 (7), 301
  • A. Van der Ven, M. K. Aydinol, G. Ceder, 1998, "First principles evidence for stage ordering in LixCoO2", Journal of the Electrochemical Society, 145 (6), 2149
  • A. Van der Ven, M. K. Aydinol, G. Ceder, G. Kresse, J Hafner, 1998, "First principles investigation of phase stability in LixCoO2", Physical Review B 58 (6), 2975