Tahir Cagin
Professor

Department of Chemical Engineering
241 Jack E. Brown Engineering Building
3122 TAMU
College Station, TX 77843-3122

Phone: 979-862-1449
Fax: 979-845-6446
Email: cagin@che.tamu.edu

Departmental Website

PROFESSIONAL INTERESTS

Dr. Cagin’s research focuses on computational materials science and nanotechnology with emphasis on design, characterization and development of multifunctional nano-structured materials for device and sensor applications; fundamental studies on transport phenomena (heat, mass and momentum) at nanoscale and in confined media; thermal, mechanical, electronic and magnetic properties and phase behavior of materials; materials for thermal management, power generation and energy harvesting; and development and application of multiscale simulation methods.

EDUCATION

WORK EXPERIENCE

1995-2004 Director, Materials Science and Technology, Materials Process Simulation Center, Caltech, Pasadena, CA

1990-1995 Senior Scientist, Polymer Project Manager (1992), Research Director (1994), Accelrys (Molecular Simulations Inc.).

1990-1995 Visiting Research Associate, Materials and Process Simulation Center, Caltech, Pasadena, CA

1989-1990 Research Scientist, Systran Corporation, Dayton, OH and Visiting Research Scientist, Materials Lab., Wright Patterson AFB, OH

1988-1989 Research Associate, Chemistry, University of Houston, TX

PUBLICATIONS

2009 1. C. Sevik, T. Cagin, " Mechanical and electronic properties of CeO2, ThO2, and (Ce,Th)O2 alloys," Phys. Rev. B 80, 014108 (2009). 2. D. E. Yilmaz, C, Bulutay, T. Cagin, "Analysis of Strain Fields in Silicon Nanocrystals," Appl. Phys. Lett. 94, 191914 (2009) . 3. M. Kalay, H. H. Kart, S. O. Kart, T. Cagin, "Elastic Properties and pressure induced transition pressures of ZnO polymorphs from first-principle calculations," J. Alloy. Comp., (2009) in press. 4. P.K. Maiti, Y.Y. Li, T. Cagin, W. A. Goddard, "Structure of PAMAM dendrimers up to limiting generations: A mesoscopic description," J. Chem. Phys. 130, 144902 (2009). 5. J. A. Carvajal-Diaz, L. Liu, T. Cagin, "Structure and dynamics of water within SW-CNTS and self-assembled cycle peptide nanotubes," J. Comp. & Theo. Nanoscience 6, 894-902 (2009). 6. M. Uludogan, T. Cagin, M. Tomak "Transferability of Sutton-Chen Potential Parameters in Au-Ni Binary Metal Alloys," J. Comp. & Theo. Nanoscience 6, 942-949 (2009). 7. H. H. Kart, M. Uludogan, T. Cagin, "DFT Studies on Sulfur induced stress corrosion cracking in Nickel, Computational Materials Science 44, 1236-42 (2009). 8. H. H. Kart, G.F. Wang, I. Karaman, T. Cagin, "Molecular dynamics study of the coalescence of equal and unequal sized Cu nanoparticles," Int. J. Mod. Phys. C 20, 179-196 (2009) 2008 1. H. H. Kart, T. Cagin, The effect of boron impurity atoms on Nickel S 5 (012) grain boundary by first principles calculations, JAMMA 31, 177-180 (2008). 2. S. Kart, A. Erbay, H. Kilic, T. Cagin, M. Tomak, Molecular Dynamics Study of Cu-Pd ordered alloys, JAMMA 31, 41-46 (2008). 3. M. Bilge, S. ozdemir Kart, H. H. Kart, T. Cagin, Mechanical and electronic properties of ZnS under pressure, JAMMA 31, 29-34 (2008) 4. M.S. Majdoub, P.Sharma, T. Cagin, Dramatic Enhancement in Energy Harvesting for a Narrow Range of Dimensions in Nanoscale Piezoelectrics, Phys. Rev. B 78, 121407 (RC)(2008). 5. M. Bilge, H. H. Kart, S. o. Kart, T. Cagin, B3-B1 Phase Transition and Pressure Dependence of the Elastic Properties of ZnS,o Materials Chemistry and Physics 111, 559-64 (2008). 6. B. H. Kim, T. Cagin, A. Beskok, Thermal Interactions in Nanoscale Fluid Flow -Molecular Dynamics Simulations with Solid-Liquid Interfaces, Microfluidics & Nanofluidics 5, 551-9 (2008). 7. A. Chakrabarty, T. Cagin, oModeling Mechanical and Thermal Properties of Nanotube Based Nanostructureso, Computers, Materials and Continua 7, 167- 189 (2008). 8. M. Bilge, S. o. Kart, H. H. Kart, T. Cagin, Density Functional Calculation of Phase Transition and Mechanical Properties of ZnS,o Balkan Physics Letters, 2008 Special Issue 357- 400 (2008). 9. B. H. Kim, A. Beskok, T. Cagin, Molecular Dynamics Simulation of Thermal Resistance at the Liquid Solid Interfaces J. Chem. Phys. 129, 174701(2008). 10. H. H. Kart, T. Cagin, DFT studies of Grain Boundary Impurities in Nickel, J. optoelectronics and Advanced Materials, (2008). 11. B. H. Kim, A. Beskok, T. Cagin, Molecular Dynamics Simulation of Thermal Interactions in Nanoscale Liquid Channels, Proc. IMECE 2008, (2008). 12. A. Chakrabarty, T. Cagin, Coarse Grain Modeling of Piezoelectric Polyimide Copolymers, Multiscale Materials Modeling 2008, 645-650 (2008). 13. M.S. Majdoub, P.Sharma, T. Cagin, Enhanced size-dependent piezoelectricity and elasticity in nanostructures due to the flexoelectric effect, Phys. Rev. B 77, 125424 (2008). 14. M. Uludogan, D.P. Guarin, Z. E. Gomez, T. Cagin, W. A. Goddard, DFT studies on ferroelectric ceramics and their alloyso Computer Modeling in Engineering and Sciences, Vol. 24, 215-38 (2008). 15. D. Yilmaz, C. Bulutay, T. Cagin, Pathways of bond topology transitions at the interface of silicon nanocrystals and amorphous silica matrix, Phys. Rev. B 77, 155306 (2008). 16. D. Yilmaz, C. Bulutay, T. Cagin, Atomistic structure simulation of Silicon nanocrystals Driven with Suboxide Penalty Energy, J. Nanoscience and Nanotechnology, 8, 635-9 (2008). 17. S. Kart, M. Uludogan, I. Karaman, and T. Cagin, DFT Studies on Structure, Mechanics and Phase Behavior of Magnetic Shape Memory Alloys: Ni2MnGa Phys. Stat. Sol. (a) 205, 1026-35 (2008). 2007 1. H. Wang, R. Aurojo, J.G Swander, Y. Wang, X. Zhang, E.G. Fu, T. Cagin, Ion irradiation effects in nanocrystalline TiN coatings, Nucl. Inst. Meth. In Phys. Res. B 261, 1162-66 (2007). 2. G. F. Wang, T. Cagin, Electronic structure of thermoelectric materials: Bi2Te3 and Sb2Te3 from first-principles calculations, Physical Review B 76, 075201 (2007). 3. Q. Zhang, Y. Qi, L. G. Hector, Jr., T. Cagin, W. A. Goddard, III, origin of static friction and its relationship to adhesion at the atomistic scale, Physical Review B 75, 144114 (2007). 2006 1. G. Duan, M. L. Lind, M. D. Demetrious, W.L. Johnson, W.A. Goddard, T. Cagin, K. Samwer,Strong Configuration Dependence of Elastic Properties of a Binary Metallic Glass, Appl. Phys. Lett. 89:15, 151901 (2006) 2. G. F. Wang, T. Cagin, "Investigation of effective mass of carriers Bi2Te3 / Sb2Te3 super lattices via electronic structure studies on its component crystals," Appl. Phys. Lett. 89, 152101 (2006). 3. S. o. Kart, M. Tomak, M. Uludogan, T. Cagin, "Structural and Transport Properties of under-cooled Pd-Ni Alloys," Mater. Sci. Eng. A 435-436, 736-744 (2006). 4. Q.S. Zhang, T. Cagin, W. A. Goddard, III, "The Ferroelectric Phases in Ferroelectrics are also anti-ferroelectric," Proc. Nat. Acad. Sci. USA 103, 14695- 14700 (2006). 5. T. Cagin, G. Gao, W. A. Goddard, Computational Studies on Mechanical Properties of Carbon nanotori, Turk. J. Phys. 30, 221-229 (2006), 6. M. Uludogan, T. Cagin, "First Principles Approach to BaTio3" Turk. J. Phys. 30, 277-285 (2006). 7. H. H. Kart, M. Tomak, T. Cagin, "Molecular Dynamics Study of Thermal Properties of inter metallic Alloys," Turk. J. Phys. 30, 311-317 (2006). 8. S. o. Kart, M. Tomak, M. Uludogan, T. Cagin, "Molecular Dynamics Studies of Glass Formation of Pd-Ni Alloys by Rapid Quenching," Turk. J. Phys. 30, 319-327 (2006).