Materials Science Publications of James F. Lutsko
Generated Wed Mar 21 09:59:03 2018
3907 citations, hindex: 33 as of March 21, 2018

[18] K. Yoshimoto, G. J. Papakonstantopoulos, J. F. Lutsko, and J. J. de Pablo. Statistical calculation of elastic moduli for atomistic models. Phys. Rev. B, 71:184108, 2005. [ bib | .pdf ]
[17] M. D. Kluge, D. Wolf, J. F. Lutsko, and S. R. Phillpot. Formalism for the calculation of local elastic constants at grain boundaries by means of atomistic simulation. J. App. Phys., 67:2370, 1990. [ bib ]
[16] S. R. Phillpot, D. Wolf, and J. F. Lutsko. Anomalous elastic behavior in superlattices of twist grain boundaries in silicon. J. App. Phys., 67:6747, 1990. [ bib ]
[15] D. Wolf, P. R. Okamoto, S. Yip, J. F. Lutsko, and M. Kluge. Thermodynamic parallels between solid-state amorphization and melting. Journal of Materials Research, 5(2):286--301, 1990. [ bib ]
[14] S. R. Phillpot, J. F. Lutsko, D. Wolf, and S. Yip. Molecular-dynamics study of lattice-defect-nucleated melting in silicon. Phys. Rev. B, 40:2831--2840, 1989. [ bib | .pdf | http ]
The high-temperature behavior of both a high-angle twist grain boundary and a free surface on the (110) plane of silicon are investigated using molecular dynamics and the Stillinger-Weber potential. It is found that, above the thermodynamic melting point, melting is nucleated at the grain boundary or surface and propagates through the system with a velocity that increases with temperature. We conclude that, due to the relatively fast nucleation times, melting in real crystals should be initiated at grain boundaries and surfaces, a conclusion that is entirely in accord with experiment.

[13] J. F. Lutsko, D. Wolf, S. R. Phillpot, and S. Yip. Molecular-dynamics study of lattice-defect-nucleated melting in metals using an embedded-atom-method potential. Phys. Rev. B, 40:2841--2855, 1989. [ bib | .pdf | http ]
The high-temperature behavior of a high-angle twist grain boundary, a free surface, and planar arrays of voids of various sizes, all on the (001) plane in copper, are studied through molecular-dynamics simulation using an embedded-atom-method potential. Independently, we determine the thermodynamic melting point, Tm of this potential through an analysis of the free energies of a perfect crystal and the liquid phase. It is found that an ideal crystal consisting of nearly 1000 atoms may be superheated over 200 K above Tm while the introduction of any of the defects listed above nucleates melting at any temperature above Tm. We conclude that nucleation of the liquid phase at extrinsic defects is the most rapid, and therefore the dominant, mechanism of melting.

[12] J. F. Lutsko. Generalized expressions for the calculation of elastic constants by computer simulation. J. App. Phys., 65:2991, 1989. [ bib ]
[11] D. Wolf and J. F. Lutsko. Origin of the supermodulus effect in metallic superlattices. J. App. Phys., 66:1961, 1989. [ bib ]
[10] D. Wolf and J. F. Lutsko. On the geometrical relationship between tilt and twist grain-boundaries. Zeitschrift fur Kristallographie, 189(3-4):239--262, 1989. [ bib ]
[9] D. Wolf and J. F. Lutsko. Structurally-induced elastic anomalies in a superlattice of (001) twist grain-booundaries. Journal of Materials Research, 4(6):1427--1443, 1989. [ bib ]
[8] S. R. Phillpot, J. F. Lutsko, and D. Wolf. Nucleation and kinetics of thermodynamic melting - a molecular-dynamics study of grain-boundary induced melting in silicon. Solid State Communications, 70(3):265--268, 1989. [ bib ]
[7] J. F. Lutsko, D. Wold, S. R. Phillpot, and S. Yip. On the relevance of extrinsic defects to melting - a molecular-dynamics study using an embedded atom potential. Scripta Metallurgica, 23(3):333--338, 1989. [ bib ]
[6] D. Wolf and J. F. Lutsko. Structurally induced supermodulus effect in superlattices. Phys. Rev. Lett., 60:1170--1173, 1988. [ bib | .pdf | http ]
It is suggested that the “supermodulus effect” observed for composition-modulated superlattices arises from the presence of the structurally disordered solid interfaces and not necessarily from electronic structure effects.

[5] J. F. Lutsko, D. Wolf, S. Yip, S. R. Phillpot, and T. Nguyen. Molecular-dynamics method for the simulation of bulk-solid interfaces at high temperatures. Phys. Rev. B, 38:11572--11581, 1988. [ bib | .pdf | http ]
A new method for the molecular-dynamics simulation of bulk planar interfaces at high temperatures is presented. The method uses the basic Parrinello-Rahman (constant-stress) scheme, modified for the application to inhomogeneous systems. Since our computational cell contains only one interface with two-dimensional (2D) periodic border conditions, we are able to study isolated interfaces all the way up to melting. The interaction between boundaries which may lead to their annihilation at higher temperatures, which is a problem when 3D periodic borders are applied, is thus avoided. As an application, the method is used to study the stability of a grain boundary at high temperatures. Observations on a possible connection between grain-boundary migration and “premelting” are discussed.

[4] J. F. Lutsko, D. Wolf, and S. Yip. Molecular dynamics calculation of free energy. J. Chem. Phys., 88:6525, 1988. [ bib | http ]
The results of a systematic study of a recently proposed method by Frenkel and Ladd for calculating free energies via molecular dynamics are reported. Internal measures of the error, the effect of varying parameters, and comparison of the relative computational efficiency of the method compared to other methods is considered. In particular, agreement with the quasiharmonic method is shown for temperatures up to 75% of melting.

[3] J. F. Lutsko. Stress and elastic constants in anisotropic solids: Molecular dynamics techniques. J. App. Phys., 64:1152, 1988. [ bib ]
[2] J. F. Lutsko, D. Wolf, and S. Yip. Free energy calculation via MD - Methodology and application to bicrystals. J.ournal de Physique, 49(C5):375--379, 1988. [ bib ]
[1] J. F. Lutsko and D. Wolf. A molecular-dynamics study of grain-boundary behavior at elevated temperatures using an embedded atom potential. Scripta Metallurgica, 22(12):1923--1928, DEC 1988. [ bib ]

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