1. Models of atomic interaction in materials. Development of semi-empirical many-body potentials from experimental data and first-principles calculations.
2. Interfaces in materials, including grain and interphase boundaries. Interfacial motion, segregation, chemical reactions and cohesion.
3. Atomistic theory and modeling of interfacial kinetics in materials. Relationships between interfacial structure, chemistry, and diffusion.
4. Defects and diffusion in intermetallic compounds: diffusion mechanisms, calculation of diffusion coefficients, relation to creep and other high-temperature properties.
5. Plastic deformation and fracture of metals and intermetallic compounds. Grain boundary sliding and cleavage.

Current Research Projects:

• Interfaces in Electronic and Structural Materials.
  Funding Agency: US Department of Energy, BES, Division of Materials Sciences.
• Dislocation Diffusion in Metallic Materials.
  Funding Agency: Air Force Office of Scientific Research.
• Reliable Interatomic Potentials for Advanced Materials Systems.
  Funding Agency: National Aeronautics and Space Administration (NASA).

Representative Publications:

1. T. Frolov and Y. Mishin:  Liquid nucleation at superheated grain boundaries, Phys. Rev. Letters, 2011, 106, 155702.
2. T. Frolov and Y. Mishin:  Stable nanocolloidal structures in metallic systems, Phys. Rev. Letters, 2011, 104, 055701.
3. F. Apostol and Y. Mishin:  Angular-dependent interatomic potential for the aluminum-hydrogen system, Phys. Rev. B, 2010, 82,  144115.
4. G. P. Purja Pun and Y. Mishin: Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys, J. Phys: Condens. Matter, 2010, 22,  395403.
5. Y. Mishin and W. J. Boettinger: Thermodynamic model of hydride formation and dissolution in spherical particles, Acta Mater., 2010, 58, 4968.
6. Y. Mishin, M. Asta and Ju Li: Atomistic modeling of interfaces and their impact on microstructure and properties, Acta Mater., 2010, 58, 1117.
7. G. P. Purja Pun and Y. Mishin: A molecular dynamics study of self-diffusion in the cores of screw and edge dislocations in aluminum, Acta Mater., 2009, 57, 5531.
8. T. Frolov and Y. Mishin:  Molecular dynamics modeling of self-diffusion along a triple junction, Phys. Rev. B, 2009, 79, 174110.
9. Y. Mishin, W. J. Boettinger, J. A. Warren and G. B. McFadden: Thermodynamics of grain boundary premelting in alloys. I. Phase-field modeling, Acta Mater., 2009, 57, 3771.
10. T. Frolov and Y. Mishin:  Temperature dependence of the surface free energy and surface stress: An atomistic calculation for Cu(110), Phys. Rev. B, 2009, 79, 045430.
11. V. A. Ivanov and Y. Mishin:  Dynamics of grain boundary motion coupled to shear deformation: An analytical model and its verification by molecular dynamics, Phys. Rev. B, 2008, 78, 064106.
12. Y. Mishin, A. Suzuki, B. P. Uberuaga and A. F. Voter: Stick-slip behavior of grain boundaries studied by accelerated molecular dynamics , Phys. Rev. B, 2007, 75, 224101.
13. J. W. Cahn, Y. Mishin and A. Suzuki: Coupling grain boundary motion to shear deformation , Acta Mater., 2006, 54, 4953-4975.
14. Y. Mishin: Atomistic modeling of the gamma and gamma’ phases of the Ni-Al system , Acta Mater. , 2004, 52, 1451-1467.
15. Y. Mishin, M. J. Mehl and D. A. Papaconstantopoulos: Embedded-atom potential for B2-NiAl , Phys. Rev. B, 2002, 65, p. 224114.
16. Y. Mishin, M. R. Sorensen and A. F. Voter: Calculation of point defect entropy in metals , Phil. Mag. A, 2001, 81, N11, p. 2591-2612.
17. Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulos, A. F. Voter and J. D. Kress: Structural stability and lattice defects in copper: Ab initio, tight-binding and embedded-atom calculations, Phys. Rev. B, 2001, 63, N22, article # 224106.
18. M. R. Sorensen, Y. Mishin and A. F. Voter: Diffusion mechanisms in Cu grain boundaries , Phys. Rev. B, 2000, 62 , N6, pp. 3658-3673.

Students and Postdocs:

• Florin Apostol, Research Assistant Professor
• Zachary T. Trautt, Research Assistant Professor
• Ganga Purja Pan, PhD student
• Tim Frolov, PhD student

Teaching:

1. CSI 685: Fundamentals of Materials Science SPRING 2001; FALL 2002; FALL 2003; FALL 2004; FALL 2005; FALL 2006
2. CSI 612: Physical Chemistry of Solids FALL 2001; SPRING 2003; SPRING 2005; SPRING 2006; SPRING 2007
3. PHYS 614: Thermodynamics and Kinetics of Materials FALL 2010; FALL 2012
4. PHYS 512: Solid State Physics and Applications SPRING 2002; SPRING 2004; SPRING 2006; SPRING 2007; SPRING 2008; SPRING 2009; SPRING 2010; FALL 2011
5. CSI 885: Atomistic Modeling of Materials FALL 2003; FALL 2005
6. PHYS 711: Statistical Mechanics SPRING 2011; SPRING 2012