Theory and atomistic modeling of materials, particularly materials interfaces, atomic diffusion, and mechanical behavior of metals and intermetallic compounds. Specific areas of interest include:
 Models of atomic interaction in materials. Development of semiempirical manybody potentials from experimental data and firstprinciples calculations.
 Interfaces in materials, including grain and interphase boundaries. Interfacial motion, segregation, chemical reactions and cohesion.
 Atomistic theory and modeling of interfacial kinetics in materials. Relationships between interfacial structure, chemistry, and diffusion.
 Defects and diffusion in intermetallic compounds: diffusion mechanisms, calculation of diffusion coefficients, relation to creep and other hightemperature properties.
 Plastic deformation and fracture of metals and intermetallic compounds. Grain boundary sliding and cleavage.

Representative Publications:

 T. Frolov and Y. Mishin: Liquid nucleation at superheated grain boundaries, Phys. Rev. Letters, 2011, 106, 155702.
 T. Frolov and Y. Mishin: Stable nanocolloidal structures in metallic systems, Phys. Rev. Letters, 2011, 104, 055701.
 F. Apostol and Y. Mishin: Angulardependent interatomic potential for the aluminumhydrogen system, Phys. Rev. B, 2010, 82, 144115.
 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.
 Y. Mishin and W. J. Boettinger: Thermodynamic model of hydride formation and dissolution in spherical particles, Acta Mater., 2010, 58, 4968.
 Y. Mishin, M. Asta and Ju Li: Atomistic modeling of interfaces and their impact on microstructure and properties, Acta Mater., 2010, 58, 1117.
 G. P. Purja Pun and Y. Mishin: A molecular dynamics study of selfdiffusion in the cores of screw and edge dislocations in aluminum, Acta Mater., 2009, 57, 5531.
 T. Frolov and Y. Mishin: Molecular dynamics modeling of selfdiffusion along a triple junction, Phys. Rev. B, 2009, 79, 174110.
 Y. Mishin, W. J. Boettinger, J. A. Warren and G. B. McFadden: Thermodynamics of grain boundary premelting in alloys. I. Phasefield modeling, Acta Mater., 2009, 57, 3771.
 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.
 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.
 Y. Mishin, A. Suzuki, B. P. Uberuaga and A. F. Voter: Stickslip behavior of grain boundaries studied by accelerated molecular dynamics , Phys. Rev. B, 2007, 75, 224101.
 J. W. Cahn, Y. Mishin and A. Suzuki: Coupling grain boundary motion to shear deformation , Acta Mater., 2006, 54, 49534975.
 Y. Mishin: Atomistic modeling of the gamma and gamma’ phases of the NiAl system , Acta Mater. , 2004, 52, 14511467.
 Y. Mishin, M. J. Mehl and D. A. Papaconstantopoulos: Embeddedatom potential for B2NiAl , Phys. Rev. B, 2002, 65, p. 224114.
 Y. Mishin, M. R. Sorensen and A. F. Voter: Calculation of point defect entropy in metals , Phil. Mag. A, 2001, 81, N11, p. 25912612.
 Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulos, A. F. Voter and J. D. Kress: Structural stability and lattice defects in copper: Ab initio, tightbinding and embeddedatom calculations, Phys. Rev. B, 2001, 63, N22, article # 224106.
 M. R. Sorensen, Y. Mishin and A. F. Voter: Diffusion mechanisms in Cu grain boundaries , Phys. Rev. B, 2000, 62 , N6, pp. 36583673.
