### Dallas R. Trinkle

#### Research Group

## Publications

- “Numerical calculation of interstitial dumbbell-mediated transport coefficients in dilute crystalline systems with non-truncated correlations.”

S. Chattopadhyay and D. R. Trinkle.*Philos. Mag.*(2022):

doi - “First-principles core energies of isolated basal and prism screw dislocations in magnesium.”

Y. Dan and D. R. Trinkle.*Mater. Res. Lett.***10**, 360–368 (2022):

doi - “Solutes that reduce yield strength anisotropies in magnesium from first principles.”

M. R. Fellinger, L. G. Hector, Jr., and D. R. Trinkle.*Phys. Rev. Mater.***6**, 013607 (2022):

doi - “Exploring the necessary complexity of interatomic potentials.”

J. A. Vita and D. R. Trinkle.*Comp. Mater. Sci.***200**, 110752 (2021):

doi - “Accelerated molecular dynamics simulations of dislocation climb in nickel.”

L. T. W. Fey, A. M. Z. Tan, T. D. Swinburne, D. Perez, and D. R. Trinkle.*Phys. Rev. Materials***5**, 083603 (2021):

doi - “Stress-dependent dislocation core structures leading to non-schmid behavior.”

D. Qiu, P. Zhao, D. R. Trinkle, and Y. Wang.*Mater. Res. Lett.***9**(3), 134–140 (2021):

doi - “Split-vacancy defect complexes of oxygen in hcp and fcc cobalt.”

S. J. Honrao, Q. Rizzardi, R. Maaß, D. R. Trinkle, and R. G. Hennig.

*Phys. Rev. Materials***4**, 103608 (20200:

doi - “Uncertainty quantification of solute transport coefficients.”

R. Agarwal and D. R. Trinkle.

In Y. Wang and D. McDowell, eds.,*Uncertainty Quantification in Multiscale Materials Modeling*, Elsevier series in “Mechanics of Advanced Materials”, chapter 4 (Elsevier, 2020):

doi - “Designing optimal perovskite structure for high ionic conduction.”

R. Gao, A. C. P. Jain, S. Pandya, Y. Dong, Y. Yuan, H. Zhou, L. R. Dedon, V. Thore ́ton, S. Saremi, R. Xu, A. Luo, T. Chen, V. Gopalan, E. Ertekin, J. Kilner, T. Ishihara, N. H. Perry, D. R. Trinkle, and L. W. Martin.*Adv. Mater.***32**(1), 1905178 (2020):

doi - “Variational principle for mass transport.”

D. R. Trinkle.

*Phys. Rev. Lett.***121**, 235901 (2018):

doi, arXiv/1805.11618, pdf - “Modeling the long-term evolution of dilute solid solutions in the presence of vacancy fluxes.”

T. Schuler, P. Bellon, D. R. Trinkle, and R. S. Averback.

*Phys. Rev. Mater.***2**, 073605 (2018):

doi - “First-principles prediction of oxygen diffusivity near the (1012) twin boundary in titanium.”

M. S. Hooshmand, C. Niu, D. R. Trinkle, and M. Ghazisaeidi.

*Acta mater.***156**, 11-19 (2018):

doi - “Solute-induced solid-solution softening and hardening in bcc tungsten.”

Y.-J. Hu, M. R. Fellinger, B. G. Bulter, Y. Wang, K. A. Darling, L. J. Kecskes, D. R. Trinkle, and Z.-K. Liu.

*Acta mater.***141**, 304-316 (2017):

doi - “Design principles for radiation-resistant solid solutions.”

T. Schuler, D. R. Trinkle, P. Bellon, and R. Averback.

*Phys. Rev. B***95**, 174102 (2017):

doi - “Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation”

Z. Li and D. R. Trinkle.

*Phys. Rev. B***95**, 144107 (2017):

doi - “Exact model of vacancy-mediated solute transport in magnesium”

R. Agarwal and D. R. Trinkle.

*Phys. Rev. Lett.***118**, 105901 (2017):

doi - “First principles calculations of beryllium stability in zirconium surfaces.”

A. C. P. Jain and D. R. Trinkle.

*Acta mater.***122**, 359–368 (2017):

doi - “Reforming an undergraduate materials science curriculum with computational modules”

R. Mansbach, A. Ferguson, K. Kilian, J. Krogstad, C. Leal, A. Schleife, D. R. Trinkle, M. West, and G. L. Herman.

*J. Mater. Edu.***38**, 161–174 (2016):

PDF - “Ab initio modeling of quasielastic neutron scattering of hydrogen pipe diffusion in palladium”

E. Schiavone and D. R. Trinkle.

*Phys. Rev. B***94**, 054114 (2016):

doi - “Computation of the lattice Green function for a dislocation”

A. M. Z. Tan and D. R. Trinkle.

*Phys. Rev. E***94**, 023308 (2016):

doi - “Oxygen diffusion in HCP metals.”

H. H. Wu, P. Wisesa, and D. R. Trinkle.

*Phys. Rev. B***94**, 014307 (2016):

doi - “Kinetic monte carlo investigation of tetragonal strain on onsager matrices”

Z. Li and D. R. Trinkle.

*Phys. Rev. E***93**, 053305 (2016):

doi - “Size misfits of point defects in aliovalently doped SrTiO3 using density functional theory”

H. Kim and D. R. Trinkle.

*Comp. Mat. Sci.***119**, 41-45 (2016):

doi - “A study of stress relaxation in AZ31 using high-energy X-ray diffraction”

W. Tang, K. L. Halm, D. R. Trinkle, M. Koker, U. Lienert, P. Kenesei, and A. J. Beaudoin.

*Acta mater.***101**, 71-79 (2015):

doi - “Energetics of rutile TiO2 vicinal surfaces with ⟨001⟩ steps from the energy density method”

B. Lee and D. R. Trinkle.*J. Phys. Chem. C***119**, 18203-18209 (2015):

doi - “Importance of coordination number and bond length in titanium revealed by electronic structure investigations.”

L.-F. Huang, B. Grabowski, E. McEniry, D. R. Trinkle, and J. Neugebauer.*Phys. Stat. Solid. B***252**, 1907-1924 (2015):

doi - “Thermal transport across high-pressure semiconductor-metal transition in Si and Si0.991 Ge0.009”

G. T. Hohensee, M. R. Fellinger, D. R. Trinkle, and D. G. Cahill.*Phys. Rev. B***91**, 205104 (2015):

doi - “Calculation of strain effects on vacancy-mediated diffusion of impurities in fcc structures: General approach and application to Ni(1−x)Si”

T. Garnier, Z. Li, M. Nastar, P. Bellon, and D. R. Trinkle.*Phys. Rev. B***90**, 184301 (2014):

doi - “Quantitative modeling of solute drag by vacancies in face-centered-cubic alloys”

T. Garnier, D. R. Trinkle, M. Nastar, and P. Bellon.*Phys. Rev. B***89**, 144202 (2014):

doi - “Stress-induced anisotropic diffusion in alloys: Complex Si solute flow near a dislocation core in Ni.”

T. Garnier, V. R. Manga, D. R. Trinkle, M. Nastar, and P. Bellon.*Phys. Rev. B***88**, 134108 (2013):

doi - “Solute drag by vacancies in body-centered cubic alloys.”

T. Garnier, M. Nastar, P. Bellon, and D. R. Trinkle.*Phys. Rev. B***88**, 134201 (2013):

doi - “Solute effect on oxygen diffusion in alpha-titanium”

Henry H. Wu and Dallas R. Trinkle.*J. Appl. Phys.***113**, 223504 (2013):

publication, PDF, doi, database - “Hydrogen trapping at dislocation cores at room temperature in deformed Pd”

B. J. Heuser, D. R. Trinkle, T.-N. Yang, and L. He.*J. Alloy Compd.***577**, 189-191 (2013):

publication, PDF, doi - “
*Ab initio*based empirical potential used to study the mechanical properties of molybdenum”

Hyoungki Park, Michael R. Fellinger, Thomas J. Lenosky, William W. Tipton, Dallas R. Trinkle, Sven P. Rudin, Christopher Woodward, John W. Wilkins, and Richard G. Hennig.*Phys. Rev. B***85**, 214121 (2012):

publication, PDF, doi - “Direct calculation of lattice Green function with arbitrary interactions for general crystals”

J. A. Yasi and D. R. Trinkle.*Phys. Rev. E***85**, 066706 (2012):

publication, PDF, doi, preprint - “Prediction of thermal cross-slip stress in magnesium alloys from a geometric interaction model”

J. A. Yasi, L. G. Hector, Jr., and D. R. Trinkle.*Acta mater.***60**, 2350-2358 (2012):

publication, PDF, doi - “Core structure of a screw dislocation in Ti from density functional theory and classical potentials”

M. Ghazisaeidi and D. R. Trinkle.*Acta Mater.***60**, 1287–1292 (2012):

publication, PDF, doi - “Au/TiO
_{2}(110) interfacial reconstruction stability from ab initio”

M. Yu and D. R. Trinkle.*J. Phys. Chem. C***115**, 17799–17805 (2011):

publication, PDF, doi, preprint - “Direct diffusion through interpenetrating networks: Oxygen in titanium”

H. H. Wu and D. R. Trinkle.*Phys. Rev. Lett.***107**, 045504 (2011):

publication, PDF, doi, preprint - “Prediction of thermal cross-slip stress in magnesium alloys from direct first principles data”

J. A. Yasi, L. G. Hector, and D. R. Trinkle.*Acta mater.***59**, 5652–5660 (2011):

publication, PDF, doi, preprint - “Nanoscale-hydride formation at dislocations in palladium: Ab initio theory and incoherent inelastic neutron scattering measurements”

D. R. Trinkle, H. Ju, B. J. Heuser, T. J. Udovic.*Phys. Rev. B***83**, 174116 (2011):

publication, PDF, doi, preprint - “Thermal conductivity of compressed H
_{2}O to 22 GPa: A test of the Leibfried-Schlömann equation”

B. Chen, W.-P. Hsieh, D. G. Cahill, D. R. Trinkle, and J. Li.*Phys. Rev. B***83**, 132301 (2011):

publication, PDF, doi - “Energy density in density functional theory: Application to crystalline defects and surfaces”

M. Yu, D. R. Trinkle, R. M. Martin.*Phys. Rev. B***83**, 115113 (2011):

publication, PDF, doi, preprint - “Accurate and efficient algorithm for Bader charge integration”

M. Yu and D. R. Trinkle.*J. Chem. Phys.***134**, 064111 (2011):

publication, PDF, doi, preprint

code on github - “First-principles calculation of H vibrational excitations at a dislocation core of Pd”

H. M. Lawler and D. R. Trinkle.*Phys. Rev. B***82**, 172101 (2010):

publication, PDF, doi, preprint - “Lattice Green's function for crystals containing a planar interface”

M. Ghazisaeidi and D. R. Trinkle.*Phys. Rev. B***82**, 064115 (2010):

publication, PDF, doi, preprint - “Misfit-Dislocation-Mediated Heteroepitaxial Island Diffusion”

A. W. Signor, H. H. Wu, D. R. Trinkle.*Surf. Sci. Lett.***604**, L67–L70 (2010):

publication, PDF, doi, preprint - “First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties”

J. A. Yasi, L. G. Hector Jr., and D. R. Trinkle.*Acta Mater.***58**, 5704–5713 (2010):

publication, PDF, doi, preprint - “Island Shape Controls Magic-Size Effect for Heteroepitaxial Diffusion”

H. H. Wu, A. W. Signor and D. R. Trinkle.*J. Appl. Phys.***108**, 023521 (2010):

publication, PDF, doi, preprint - “
*Ab initio*simulations of molten Ni alloys”

C. Woodward, M. Asta, D. R. Trinkle, J. Lill, and S. Angioletti-Uberti.*J. Appl. Phys.***107**, 113522 (2010):

publication, PDF, doi - “Atomistic study of edge and screw <c+a> dislocations in magnesium”

T. Nogaret, W. A. Curtin. J. A. Yasi, L. G. Hector Jr., and D. R. Trinkle.*Acta Mater.***58**, 4332–4343 (2010):

publication, PDF, doi - “Basal and prism dislocation cores in magnesium: comparison of first-principles and embedded-atom-potential methods predictions”

J. A. Yasi, T. Nogaret, D. R. Trinkle, Y. Qi, L. G. Hector Jr., and W. A. Curtin.*Modelling Simul. Mater. Sci. Eng.***17**, 055012 (2009):

publication, PDF, doi - “Cu/Ag EAM Potential Optimized for Heteroepitaxial Diffusion from ab initio Data”

H. H. Wu and D. R. Trinkle.*Comp. Mater. Sci.***47**, 577–583 (2009):

publication, PDF, doi, preprint - “Convergence rate for numerical computation of the lattice Green's function”

M. Ghazisaeidi and D. R. Trinkle.*Phys. Rev. E***79**, 037701 (2009):

publication, PDF, doi, preprint - “Mechanism of a prototypical synthetic membrane-active antimicrobial: Efficient hole-punching via interaction with negative intrinsic curvature lipids”

L. Yang, V. D. Gordon, D. R. Trinkle, N. W. Schmidt, A. Davis, C. DeVries, A. Som, J. E. Cronan, Jr., G. N. Tew, G. C. L. Wong.*Proc. Nat. Acad. Sci.***105**, 20595 (2008):

publication, PDF, doi - “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):

publication, PDF, doi, preprint - “Lattice Green function for extended defect calculations: Computation and error estimation with long-range forces”

D. R. Trinkle.*Phys. Rev. B***78**, 014110 (2008):

publication, PDF, doi, preprint - “Prediction of dislocation cores in aluminum from density functional theory”

C. Woodward, D. R. Trinkle, L. G. Hector, and D. L. Olmsted.*Phys. Rev. Lett.***100**, 045507 (2008):

publication, PDF, doi - “Lattice and elastic constants of titanium-niobium monoborides containing aluminum and vanadium”

D. R. Trinkle.*Scripta Mater.***56**, 273–276 (2007):

publication, PDF, doi, preprint - “Contribution to size effect of yield strength from the stochastics of dislocation source lengths in finite samples”

T. A. Parthasarathy, S. I. Rao, D. M. Dimiduk, M. D. Uchic and D. R. Trinkle.*Scripta Mater.***56**, 313–316 (2007):

publication, PDF, doi - “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):

publication, PDF, doi, preprint - “The Chemistry of Deformation: How Solutes Soften Pure Metals”

D. R. Trinkle and C. Woodward.*Science***310**, issue 5754, 1665–1667 (2005):

publication, HTML, PDF, doi- perspective: “Metallurgy in the Age of Silicon”, by D. Chrzan [University of California, Berkeley and Lawrence Berkeley National Laboratory]
*Science***310**, issue 5754, 1623–1624 (2005). doi - news item: “Metallurgists models predict alloy applications”,
*Chemistry World*, December 2005.

- “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.*Phys. Rev. B***72**014105 (2005):

publication, PDF, doi, preprint - “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**(2), 129–133 (2005):

publication, PDF, doi, preprint - “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.*Phys. Rev. Lett.***91**, 025701 (2003):

publication, PDF, doi, preprint - “Shock-Induced alpha-omega Transition in Titanium”

C. W. Greeff, D. R. Trinkle, and R. C. Albers.*J. Appl. Phys.***90**5, p. 2221–2226 (2001):

publication, PDF, doi - “Bound States in Waveguides and Bent Quantum Wires”

J. P. Carini, J. T. Londergan, D. P. Murdock, D. Trinkle, and C. S. Yung.*Phys. Rev. B***55**, p. 9842–9851 (1997):

publication, PDF, doi

## Proceedings, etc.

- “Applying for computational time on NSF's TeraGrid—The World's Largest Cyberinfrastructure Supporting Open Research”

K. Thornton, D. R. Trinkle, and R. G. Hennig.*JOM***62**, 17–18 (March 2010):

publication, PDF, doi - “Hydrogen trapping in dislocations in palladium at low temperature: Results from inelastic neutron scattering and advanced computations”

B. J. Heuser, H. Ju, D. R. Trinkle, T. J. Udovic.*Effects of Hydrogen on Materials*(2008 International Hydrogen Conference) 464–468. (2009). - “Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys”

M. Asta, D. R. Trinkle, C. Woodward.*Proceedings of the 2007 High Performance Computing User's Group Conference*(IEEE Computing Society, Los Alamitos, CA) 147–152. (2007). - “Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys”

M. Asta, D. R. Trinkle, C. Woodward.*Proceedings of the 2006 High Performance Computing User's Group Conference*(IEEE Computing Society, Los Alamitos, CA) 177–181. (2007). - “Alpha-Omega Transition in Ti: Equation of State and Kinetics”

C. W. Greeff, D. R. Trinkle, and R. C. Albers.*AIP Conference Proceedings***620**1, p. 225–228 (2002):

publication, PDF, doi - “Actinide Electronic Structure and Atomic Forces”

R. C. Albers, S. P. Rudin, D. R. Trinkle, and M. D. Jones.*AIP Conference Proceedings***532**, p. 412–413 (2000):

publication, PDF, doi

## Invited Talks

- “Hydrides and Hydrogen Pipe Diffusion in Palladium: First Principles, Kinetic Monte Carlo, and Neutron Scattering” , Annual Meeting of the Minerals, Metals & Materials Society, “Hume-Rothery” symposium , Nashville, TN , February 14-18, 2016
- “Database optimization for empirical interatomic potentials” , Annual Meeting of the Minerals, Metals & Materials Society, “Computational Methods for Uncertainty Quantification, Model Validation, and Stochastic Predictions” symposium , Nashville, TN , February 14-18, 2016
- “Automating Computation of Solute Diffusion” , Materials Science and Technology Meeting, “Data and Tools for Materials Discovery and Design” symposium , Columbus, OH , October 4-8, 2015
- “First-principles computation of a stepped surface: TiO2” , Materials Science and Technology Meeting, “Deformation and Transitions at Grain Boundaries IV” symposium. , Columbus, OH , October 4-8, 2015
- “Hydrides and Hydrogen Pipe Diffusion in Palladium: First Principles, Kinetic Monte Carlo, and Neutron Scattering” , Service de Recherches de Metallurgie Physique seminar, CEA/Saclay , CEA/Saclay, France , September 14, 2015
- “Automating diffusivity calculations for interstitial and solute diffusion from first-principles” , 2015 Psi-k Conference , San Sebastian / Donostia, Spain , September 7-10, 2015
- “Multiscale evolution of defects near a dislocation: Solutes and vacancies in nickel.” , “Defects in Materials,” Lake Arrowhead reunion program. Institute for Pure and Applied Mathematics, UCLA. , Los Angeles, CA , June 8, 2015
- “Light interstitial diffusion in magnesium.” , NIST Diffusion workshop , Gaithersburg, MD , May 14-15, 2015
- “Evolution of defects near a dislocation: Solutes and vacancies in nickel.” , Annual Meeting of the Minerals, Metals & Materials Society, “Computational Thermodynamics and Kinetics” symposium , Orlando, FL , March 15-19, 2015
- “Forming nanoprecipitates at dislocations: Hydrides in Pd and Silicides in Ni.” , Max-Planck-Institut für Eisenforschung , Düsseldorf, Germany , November 5, 2014
- “Stress and irradiation effects on solute diffusion to dislocations” , Multiscale Modeling of Materials Meeting. , Berkeley, CA , October 6, 2014
- “Lattice Green function calculations in the presence of a dislocation” , “Multiscale Models of Crystal Defects” program, Banff International Research Station for Mathematical Innovation and Discovery , Banff, Canada , September 21, 2014
- “Hydrogen Pipe Diffusion in Palladium: First Principles, Kinetic Monte Carlo, and Experi ments” , 14th International Symposium on Metal-Hydrogen Systems, Univ. Salford , Manchester, UK , July 25, 2014
- “Lattice Green function calculations in the presence of a dislocation” , “Defects in Materials,” Lake Arrowhead reunion program; Institute for Pure and Applied Mathematics, UCLA , Los Angeles, CA , June 9, 2014
- “Metal solute-oxygen interaction in titanium for changes in oxygen diffusivity” , NIST Diffusion workshop , Gaithersburg, MD , April 28–29, 2014
- “Forming nanoprecipitates at dislocations: Hydrides in Pd and Silicides in Ni.” , Spring Meeting of the Materials Research Society , San Francisco, CA , Apr. 21-25, 2014
- “Stress and Irradiation Effects on Solute Diffusion to Dislocations.” , Annual Meeting of the American Chemical Society, “Radiation Hardened Materials for Ac- celerators, Reactors and Spacecraft” symposium , Dallas, TX , Mar. 16-20, 2014
- “Deformation of Magnesium from First Principles.” , 2nd ESISM Workshop in Kyoto, “Fundamental Issues of Structural Materials” , Kyoto, Japan , Mar. 11-12, 2014
- “Density-functional theory methods for interfaces: Lattice Greens Function and Energy Density Methods.” , Annual Meeting of the Minerals, Metals & Materials Society, “Mechanical Behavior Related to Interface Physics II” symposium , San Diego, CA , Feb. 16-20, 2014
- “Interfaces in HCP Ti: twinning, transformation, oxygen.” , Materials Science and Technology Meeting, “Deformation and Transitions at Grain Boundaries III” symposium , Montreal, Canada , Oct. 28-31, 2013
- “Dislocations with first principles: From defects to material behavior in magnesium.” , Computational Science and Engineering, Fall Seminar , Univ. Illinois, Urbana-Champaign, IL , October 23, 2013
- “First principles modeling of titanium: oxygen, dislocations, and boundaries.” , Keynote lecture; Pacific Rim International Congress on Advanced Materials and Processing (PRICM-8), Light Metals and Alloys symposium , Waikoloa, Hawaii , August 4-9, 2013
- “Energy Density Method and Bader Integration for Defect Energies.” , International Symposium on Atomistic Modeling for Mechanics and Multiphysics of Materials (ISAM4 2013) , Tokyo, Japan , July 22, 2013
- “Deformation in magnesium from first-principles.” , Max-Planck-Institut für Eisenforschung , Düsseldorf, Germany , July 10, 2013
- “Beyond binaries: solid solution strengthening and softening in magnesium.” Magnesium Workshop Madrid 2013, Madrid, Spain, May 21-24, 2013.
- “Stress-induced anisotropic diffusion in alloys: Complex Si solute flow near a dislocation core in Ni.” NIST Diffusion workshop, Gaithersburg, MD, May 9-10, 2013.
- “Predicting strength and cross-slip of magnesium alloys: First-principles, solute distribution, and deformation.” Annual Meeting of the Minerals, Metals & Materials Society, “Modeling and Experimental Validation of Multiscale Mechanical Behavior from Atomic Scale to Macro Scale” symposium. San Antonio, TX, Mar. 4-Mar. 7, 2013.
- “Solute diffusion to dislocations under irradiation: Si in Ni.” Materials Science and Technology Meeting, “Materials Development for Nuclear Applications and Extreme Environments” symposium. Pittsburgh, PA, Oct. 7–11, 2012.
- “From dislocation/solute interactions and solute distribution to deformation in magnesium.” 9th International Conference on Magnesium Alloys and their Applications. Vancouver, BC, Canada, July 8–12, 2012.
- “Deformation in magnesium from first-principles.” NIST Metallurgy Colloquium, July 6, 2012.
- “Deformation in magnesium from first-principles.” Materials Science and Engineering Colloquium, Los Alamos National Laboratory, June 19, 2012.
- “The Challenge of Multicomponent Systems: Atomistics, Thermodynamics and Kinetics.” NSF Workshop on Emerging Research Areas in the Science of Metals and Metallic Nanostructures. Univ. California, Santa Barbara, June 13–14, 2012.
- “Atomic-scale modeling and data.” NIST “Materials Genome Initiative Workshop on Building the Materials Innovation Infrastructure: Data and Standards.” U.S. Department of Commerce, Washington, D.C., May 14–15, 2012.
- “Deformation in magnesium from first-principles.” Annual Meeting of the Minerals, Metals & Materials Society, “Phase Transformations and Deformation in Magnesium Alloys” symposium. Orlando, FL, Mar. 11–Mar. 15, 2012.
- “First Principles Modeling of Dislocation/Twin Boundary Interactions in Titanium.” International Conference on Plasticity. Puerto Rico, Jan. 3–8, 2012.
- “Deformation in magnesium from first-principles.” U.S. Army Research Laboratory speaker series on Integrated Computational Materials Engineering, Aberdeen Proving Ground, MD, Nov. 16, 2011.
- “First-principles predictions of dislocation/solute interactions: Rare earths in magnesium.” MagNET Research Network Workshop, “Rare Earth Elements in Magnesium Alloys.” CANMET Facility, Hamilton, Ontario, Nov. 7–8, 2011.
- “Interactions of dislocations and twin boundaries in titanium with first-principles.” Materials Science and Technology Meeting, “Deformation and Transitions at Grain Boundaries” symposium. Columbus, OH, Oct. 16–20, 2011.
- “Dislocations with first principles: From defects to material behavior in magnesium.” Materials Science and Engineering Colloquium, Massachusetts Institute of Technology, Oct. 13, 2011.
- “First principles modeling of dislocations for magnesium alloys.” Keynote lecture, “NSF Workshop on Magnesium Science and Technology.” Arlington, VA, May 19–20, 2011.
- “Dislocations with first principles: From defects to material behavior.” Materials Science and Engineering Colloquium, Cornell University, April 21, 2011.
- “Dislocations with first principles: From defects to material behavior.” Materials Science and Engineering Colloquium, Univ. Michigan, April 15, 2011.
- “Formation of hydrogen Cottrell atmosphere in palladium: Theory and measurement from inelastic neutron scattering.” 2011 Annual Meeting of the Minerals, Metals & Materials Society, “Hydrogen Storage in Materials: Theory and Experiment” symposium. San Diego, CA, Feb. 27–Mar. 3, 2011.
- “Predicting Mg strength from first-principles: Solid-solution strengthening, softening, and cross-slip.” Keynote lecture; 2011 Annual Meeting of the Minerals, Metals & Materials Society, “Magnesium Technology 2011” symposium. San Diego, CA, Feb. 27–Mar. 3, 2011.
- “Dislocations with first principles: From defects to material behavior.” Lawrence Livermore National Laboratory, Feb. 25, 2011.
- “Dislocations with first principles: From defects to material behavior.” Materials Science and Engineering Colloquium, Univ. California, Berkeley, Feb. 24, 2011.
- “Dislocations from first principles: Connecting defects to macroscale behavior in real materials.” Physics and Theory Colloquium, Los Alamos National Laboratory, Dec. 9, 2010.
- “Dislocations from first principles: Connecting defects to macroscale behavior in real materials.” Materials Science and Engineering Colloquium, California Institute of Technology, Dec. 8, 2010.
- “Dislocations from first principles: Connecting defects to macroscale behavior in real materials.” Mechanical, Aerospace, and Nuclear Engineering Colloquium, Rensselaer Polytechnic Insti- tute, Nov. 10, 2010.
- “Point, line, and planar defects and interactions using electronic structure methods.” 2009 CAMM meeting, “Possibilities and Limitations of Characterization and Modeling Solid/Solid Interfaces.” Bernkastel-Kues, Germany, May 17–20, 2009.
- “Palladium-hydrogen interaction in dislocations: Trapping and diffusion.” TMS Annual Meeting, “Computational Thermodynamics and Kinetics” symposium. San Francisco, CA, Feb. 15–20, 2009; slides
- “Interface mobility for Ti alpha to omega transformation.” TMS Annual Meeting, “Transformations Under Extreme Conditions” symposium. San Francisco, CA, Feb. 15–20, 2009; slides
- “Chemical short-range ordering in liquid-phase Ni alloys.” TMS Annual Meeting, “Advanced Characterization and Modeling of Phase Transformations in Metals” symposium. San Francisco, CA, Feb. 15–20, 2009; slides
- “Electronic structure in dislocation modeling: Dislocation/solute interactions in Mo, Al, and Mg.” Joint Materials/Solid Mechanics Seminar Series, Brown Univ., January 30, 2009; slides
- “Dislocation/solute interactions via first-principles for modeling strength of materials: Mo, Al, Mg.” International Conference on Plasticity. St. Thomas, Jan. 3–8, 2009; slides
- “First-principles calculation of dislocation/solute interaction: Solid-solution softening, dynamic strain-aging, and hydrogen trapping.” General Motors Research and Development, April 24, 2008; slides
- “Electronic structure for dislocation/defect interactions” Japan Institute of Metals Annual Meeting, Tokyo, March 28, 2008; slides
- “First-principles calculation of dislocation/solute interaction: Solid-solution softening, dynamic strain-aging, and hydrogen trapping” Materials Science and Engineering Seminar, Univ. Wisconsin, December 14, 2007; slides
- “Chemistry of deformation: Solid-solution softening from first-principles to dislocation mobility” Service de Recherches de Metallurgie Physique seminar, CEA/Saclay, June 26, 2007: slides
- “Implementing flexible-boundary conditions and computing the lattice Green function.” Service de Recherches de Metallurgie Physique, Dislocation simulation workshop, CEA/Saclay, June 21, 2007.
- “Density-functional theory, flexible-boundary conditions, and predicting dislocation-core structures.” Service de Recherches de Metallurgie Physique, Dislocation simulation workshop, CEA/Saclay, June 21, 2007.
- “Material strength from first principles: Electronic structure and the solute/dislocation interaction” Electronic Structure Workshop, North Carolina State University, June 12–15, 2007: slides
- “Chemistry of deformation: From atomic bonding to dislocations to strength” Joint Metallurgical Engineering and Material Science & Engineering graduate seminar, University of Utah, March 28, 2007: slides
- “Chemistry of deformation: Solid-solution softening from first-principles to dislocation mobility” TMS Annual Meeting, Orlando, FL, Feb. 25–Mar. 1, 2007: slides
- “Martensitic alpha to omega in titanium: Atomic pathway and impurity effects” TMS Annual Meeting, Orlando, FL, Feb. 25–Mar. 1, 2007: slides
- “The simulation of material deformation” Physics in Careers seminar, Xavier University, October 20, 2006: slides
- “The chemistry of deformation.” Materials Science and Engineering seminar, Northwestern University, March 1, 2006.
- “The chemistry of deformation.” Mechanical Engineering seminar, Johns Hopkins University, Feb. 7, 2006.
- “The chemistry of deformation.” Materials Science and Engineering colloquium, Univ. Illinois, Urbana-Champaign, Jan. 23, 2006.
- “Alpha to Omega in Titanium Alloys: Martensitic Phase Transitions at the Atomic Length Scale” MST Annual Meeting (Modeling and Simulation of Titanium Technology: Theory and Practices symposium), Pittsburgh, PA, September 26–28, 2005: slides
- “Martensitic Phase Transitions at the Atomic Length Scale: Titanium Alpha to Omega” APS March Meeting, Los Angeles, CA, March 21–25, 2005: slides
- “Atomistic Mechanisms of the Martensitic Titanium HCP to Omega Phase Transformation” Air Force Research Laboratory, Wright Patterson Air Force Base, August 20, 2003: slides
- “Atomistic Mechanisms of Martensitic Phase Transformations: Titanium HCP to Omega” Electronic Structure Workshop, University of Minnesota, May 17–19, 2003: slides
- “A Systematic Approach to Modeling Martensitic Phase Transformations: The Titanium Hcp to Omega Transition” Brigham Young University, October 18, 2001: slides
- “Total Energy and Elastic Properties of Titanium via Tight-Binding” University of Cincinnati, July 14, 1999.

## Conference contributions

- “Fundamentals of hydrogen and hydride formation at defects in palladium: First-principles prediction and inelastic neutron scattering measurements.” 2011 Spring Meeting of the Materials Research Society, San Francisco, Apr. 23–27.
- “First-principles calculation of dislocation/solute interactions and modeling of strength in Mg.” Multiscale Materials Modeling 2010, Freiburg, Germany, Oct. 4–8.
- “Ab initio modeling to improve oxygen tolerance of Ti alloys.” Multiscale Materials Modeling 2010, Freiburg, Germany, Oct. 4–8.
- “H trapping and diffusion in Pd dislocation cores.” 2008 Fall Meeting of the Materials Research Society, Boston, Dec. 1–5.
- “Ab initio calculation of H in Pd dislocation core”. MRS Fall Meeting, Boston, MA, November 26–30, 2007: slides
- “Chemistry of Deformation: Solute Softening of Molybdenum and Iron” MST Annual Meeting, Cincinnati, OH, October 16–20, 2006: slides
- “New Quantitative Analysis Explains Softening of Pure Metals by Solutes” TMS Annual Meeting, San Antonio, March 12–16, 2006: slides
- “Quantitative Modeling of Solid-solution Softening in BCC Mo at the Atomistic Scale” MRS Fall Meeting, Boston, MA, November 28–December 2, 2005: slides
- “Intrinsic Solid-Solution Softening in BCC Mo from Dislocation-Solute Interactions” APS March Meeting, Los Angeles, CA, March 21–25, 2005: slides
- “Solid-Solution Softening Trends in BCC Molybdenum by First Principles” TMS Annual Meeting, San Francisco, February 14–17, 2005: slides
- “Solid-Solution Softening in BCC Molybdenum from First Principles” MST Annual Meeting, New Orleans, LA, September 26-30, 2004: slides
- “Impurities Block the Alpha to Omega Martensitic Transformation in Titanium” TMS Annual Meeting, Charlotte, March 15–18, 2004: slides
- “Inhomogeneous Mechanism for the HCP to Omega Martensitic Transformation in Pure Titanium” APS March Meeting, Austin, March 3–7, 2003: slides
- “A New Mechanism for the HCP to Omega Transformation in Pure Titanium” TMS Annual Meeting, San Diego, March 2–6, 2003: slides
- “The Mechanism of the Titanium HCP to Omega Transformation” Electronic Structure Workshop, University of Califonia at Berkeley, June 5–8, 2002: (poster)
- “Complete Titanium HCP to Omega Transformation Mechanism” APS March Meeting, Indianapolis, March 18–22, 2002: slides
- “Titanium HCP to Omega Transformation with Oxygen Impurities” APS March Meeting, Indianapolis, March 18–22, 2002: slides
- “Modeling the HCP to Omega Phase Transition in Titanium” 2000 Psi-k Conference, Schwaebisch Gmuend, Germany, August 22–26, 2000: (poster)
- “A New Tight-Binding Model for Titanium” APS March Meeting, Minneapolis, March 20–24, 2000: slides
- “Modeling the HCP to Omega Phase Transition in Titanium” 1999 Psi-k Workshop on Calculation of Material Properties, Trieste, Italy, August 9–18, 1999: (poster)
- “Total Energy and Elastic Properties of Titanium via Tight-Binding” Electronic Structure Workshop, University of Illinois at Urbana-Champagne, May 21–24, 1999: poster
- “Interstitials on Si {113} Surface” Electronic Structure Workshop, Philadelphia, May 29–31, 1998: (poster)
- “Interstitials on Si {113} Surface” APS March Meeting, Los Angeles, March 23–27, 1998: (slides)

## Dissertation

Dissertation: “A theoretical study of the HCP to omega martensitic phase transition in titanium.” Ph.D 2003, Physics, Ohio State University. Advisors: Prof. John W. Wilkins, Dr. Robert C. Albers (LANL).