|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 semi-empirical many-body potentials from experimental data and first-principles 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 high-temperature properties.
- Plastic deformation and fracture of metals and intermetallic compounds. Grain boundary sliding and cleavage.
- 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: Angular-dependent interatomic potential for the aluminum-hydrogen 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 self-diffusion in the cores of screw and edge dislocations in aluminum, Acta Mater., 2009, 57, 5531.
- T. Frolov and Y. Mishin: Molecular dynamics modeling of self-diffusion 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. Phase-field 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: Stick-slip 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, 4953-4975.
- Y. Mishin: Atomistic modeling of the gamma and gamma’ phases of the Ni-Al system , Acta Mater. , 2004, 52, 1451-1467.
- Y. Mishin, M. J. Mehl and D. A. Papaconstantopoulos: Embedded-atom potential for B2-NiAl , 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. 2591-2612.
- 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.
- M. R. Sorensen, Y. Mishin and A. F. Voter: Diffusion mechanisms in Cu grain boundaries , Phys. Rev. B, 2000, 62 , N6, pp. 3658-3673.