Publications

1. Classical potential describes martensitic phase transformations between the alpha, beta, and omega titanium phases.
   R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins.
   Phys. Rev. B 78, 054121 (2008). [web]


2. Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys.
   J. Feng, R. G. Hennig, N. W. Ashcroft and Roald Hoffmann.
   Nature 451, 445 (2008). [web]


3. From compact point defects to extended structures in silicon.
   Y. A. Du, R. G. Hennig, T. J. Lenosky and J. W. Wilkins.
   Eur. Phys. J. B 57 229 (2007). [PDF]


4. Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions.
   C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella and R. G. Hennig.
   Phys. Rev. Lett. 98, 110201 (2007). [PDF]


5. Questioning the existence of a unique ground-state structure for Si clusters.
   W. Hellmann, R. G. Hennig, S. Goedecker, C. J. Umrigar, B. Delley and T. Lenosky.
   Phys. Rev. B 75, 085411 (2007). [PDF]


6. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects.
   E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins.
   Phys. Rev. B 74, 121102(R) (2006). [PDF]


7. Diffusion mechanisms for silicon di-interstitials.
   Y. A. Du, R. G. Hennig, and J. W. Wilkins.
   Phys. Rev. B 73, 245203 (2006). [PDF]


8. Location and energy of interstitial hydrogen in the 1/1 approximant W-TiZrNi
   of the icosahedral TiZrNi quasicrystal: Rietveld refinement of x-ray and
   neutron diffraction data and density-functional calculations.
   R. G. Hennig, E. H. Majzoub and K. F. Kelton.
   Phys. Rev. B 73, 184205 (2006). [PDF]


9. An empirical tight-binding model for titanium phase transformations.
   D. R. Trinkle, M. D. Jones, R. G. Hennig, S. P. Rudin, R. C. Albers and J. W. Wilkins.
   Phys. Rev. B, 73 094123 (2006). [PDF]


10. Hydrogen storage in Ti-Zr and Ti-Hf-based quasicrystals.
    K. F. Kelton, J. J. Hartzell, R. G. Hennig, V. T. Huett and A. Takasaki.
    Philosophical Magazine 86, 957 (2006). [PDF]


11. Impurities block the alpha to omega martensitic transformation in titanium.
    R. G. Hennig, D. R. Trinkle, J. Bouchet, S. G. Srinivasan, R. C. Albers, and J. W. Wilkins.
    Nature Materials 4, 129 (2005). [PDF]


12. Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystal.
    R. G. Hennig, A. E. Carlsson, K. F. Kelton, and C. L. Henley.
    Physical Review B 71, 144103 (2005). [PDF]


13. Systematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega.
    D. R. Trinkle, D. M. Hatch, H. T. Stokes, R. G. Hennig and R. C. Albers.
    Physical Review B 72, 014105 (2005). [PDF]


14. Fast diffusion mechanism of silicon tri-interstitial defects.
    Y. A. Du, S. A. Barr, K. R. A. Hazzard, T. J. Lenosky, R. G. Hennig, and J. W. Wilkins.
    Physical Review B Rapid Communications 72, 241306(R) (2005). [PDF]


15. Hydrogen absorption in Ti-Zr-Ni quasicrystals and 1/1 approximants.
    J. Y. Kim, R. Hennig, V. T. Huett, P. C. Gibbons, K. F. Kelton.
    Journal of alloys and compounds 404, 388 (2005). [PDF]


16. Complexity of small silicon self-interstitial defects.
    D. A. Richie, J. Kim, S. A. Barr, K. R. A. Hazzard, R. G. Hennig, and J. W. Wilkins.
    Physical Review Letters 92, 45501 (2004). [PDF]


17. Ti-Zr-Ni and Ti-Hf-Ni quasicrystals and approximants as hydrogen storage alloys.
    P. C. Gibbons, R. G. Hennig, V. T. Huett, K. F. Kelton.
    Journal of Non-Crystalline Solids 334 & 335, 461 (2004). [PDF]


18. A new mechanism for the alpha to omega martensitic transformation in pure titanium.
    D. R. Trinkle, R. G. Hennig, S. G. Srinivasan, D. M. Hatch, M. D. Jones, H. T. Stokes, R. C. Albers, and J. W. Wilkins.
    Physical Review Letters 91, 025701 (2003). [PDF]


19. Structure of the icosahedral Ti-Zr-Ni quasicrystal.
    R. G. Hennig, A. E. Carlsson, K. F. Kelton, and C. L. Henley.
    Physical Review B 67, 134202 (2003). [PDF]


20. Rietveld refinement and ab initio calculations of a C14-like Laves phase in Ti-Zr-Ni.
    E.H . Majzoub, R. G. Hennig, and K. F. Kelton.
    Philosophical Magazine Letters 83, 65 (2003). [PDF]


21. Electronic structure of dangling bonds in amorphous silicon studied via a density-matrix functional method.
    R.G. Hennig, P.A. Fedders, and A.E. Carlsson.
    Physical Review B 66, 195213 (2002). [PDF]


22. Large-scale molecular dynamics simulations of interstitial defect diffusion in silicon.
    D. A. Richie, J. Kim, R. G. Hennig, K. Hazzard, S. Barr, and J. W. Wilkins.
    MRS Proceedings 731, W9.10 (2002). [PDF]


23. Theoretical and experimental investigation of the electronic structure of Ti-Zr-Ni and Ti-Zr-Ni:H alloys.
    E. Belin-Ferre, R. G. Hennig, Z. Dankhazi, A. Sadoc, J. Y. Kim, K. F. Kelton.
    Journal of Alloys and Compounds 342, 337 (2002). [PDF]


24. Ab-initio study of the ground-state phase diagram of the icosahedral Ti-Zr-Ni quasicrystal.
    R. G. Hennig, K. F. Kelton, and C. L. Henley.
    Computer simulation studies in condensed-matter physics XIV, 204 (2002). [PDF]


25. Density-matrix functional method for electronic properties of impurities.
    R. G. Hennig and A. E. Carlsson.
    Physical Review B 63, 115116 (2001) [PDF]


26. Fundamental cluster and hydrogen sites in Ti-Zr-Ni quasicrystals.
    E. H. Majzoub, R. G. Hennig, K. F. Kelton, P. C. Gibbons, and S. T. Misture.
    MRS Proceedings 643, K5.2.1 (2001).


27. Structural modelling of the Ti-Zr-Ni quasicrystal.
    R. G. Hennig, E. H. Majzoub, A. E. Carlsson, K. F. Kelton, C. L. Henley, W. B. Yelon, S. T. Misture.
    Materials Science and Engineering A 294-296, 361 (2000). [PDF]


28. Cluster structure and hydrogen in Ti-Zr-Ni quasicrystals and approximants.
    E. H. Majzoub, J. Y. Kim, R. G. Hennig, K. F. Kelton, P. C. Gibbons, W. B. Yelon.
    Materials Science and Engineering A 294-296, 108 (2000). [PDF]


29. First-principles study on the stabilization of approximants to icosahedral titanium-3d-transition-metal quasicrystals by silicon and oxygen.
    R. G. Hennig and H. Teichler.
    Philosophical Magazine A 76, 1053 (1997).

Invited Talks

1. Quantum Monte-Carlo examines accuracy of density functionals for interstitial defects in silicon.
   2006 TMS Annual Meeting, San Antonio, Texas (March 2006).


2. Diffusion Monte-Carlo tests accuracy of density functionals for silicon phases.
   Ab-Initio Simulation methods beyond Density Functional Theory, Cecam, Lyon, France (September 2005).


3. Quantum Monte-Carlo examines the accuracy of density functionals and anisotropy effects.
   for the diamond to beta-tin transition in silicon.
   Workshop on Recent Developments in Electronic Structure Methods 2005, Cornell University (June 2005).


4. Impurities block the alpha to omega martensitic transformation in titanium.
   APS March Meeting 2005 in Los Angeles, CA (March 2005).


5. Quantum Monte-Carlo calculations for silicon phases.
   T-11 Group Seminar, Los Alamos National Laboratory, Los Alamos (January 2005).


6. Ab initio based classical potential describes dislocation motion in molybdenum.
   NIST, Gaithersburg, MD (May 2004).


7. Structural phase transformations in titanium.
   Physics Seminar, College of Charleston, SC (April 2004).


8. The atomic mechanism of structural phase transformations.
   Physics Seminar, Indiana University - Perdue University Indianapolis (April 2004).


9. From alpha to omega: The martensitic transformations in titanium.
   Department of Materials Science, University of Wisconsin Madison (March 2004).


10. Ab initio prediction of the martensitic phase transformations in titanium.
    Leibniz Institute for Solid State and Materials Research Dresden, Germany (December 2003).


11. From alpha to omega - the structural phase transformations in titanium.
    Technical University Braunschweig, Germany (December 2003).


12. Where are the atoms? Diffraction data and ab initio calculations
    determine the atomic structure of the icosahedral TiZrNi quasicrystal.
    Department of Physics of the University of Cincinnati, Ohio (October 2001).