FIRST-PRINCIPLES DETERMINATION OF EQUILIBRIUM CRYSTAL SHAPES FOR METALS AT T=0

Citation:
Wei, SQ, Chou MY.  1994.  FIRST-PRINCIPLES DETERMINATION OF EQUILIBRIUM CRYSTAL SHAPES FOR METALS AT T=0, Aug. Physical Review B. 50:4859-4862., Number 7

Abstract:

We propose a simple method to evaluate the energies of ideal metal surfaces as a function of orientation based on cluster energy expansion. By symmetry only clusters with even-number corners will be present. It is found that the energy expansion converges rapidly and in most cases can be truncated at the pair interaction level. The parameters can be determined from a limited number of low-index surface energies obtained from first-principles calculations. The equilibrium crystal shape at T = O is then predicted and the step energy on major facets is derived for some fee metals.

Notes:

ISI Document Delivery No.: PD753Times Cited: 24Cited Reference Count: 28Cited References: RODACH T, 1993, SURF SCI, V286, P66, DOI 10.1016/0039-6028(93)90556-Y EAGLESHAM DJ, 1993, PHYS REV LETT, V70, P1643, DOI 10.1103/PhysRevLett.70.1643 ASTA M, 1992, PHYS REV B, V46, P5055, DOI 10.1103/PhysRevB.46.5055 METHFESSEL M, 1992, PHYS REV B, V46, P4816, DOI 10.1103/PhysRevB.46.4816 BONZEL HP, 1991, SURF SCI, V259, P314, DOI 10.1016/0039-6028(91)90561-6 SINNOTT SB, 1991, PHYS REV B, V44, P8927, DOI 10.1103/PhysRevB.44.8927 LU ZW, 1991, PHYS REV B, V44, P512, DOI 10.1103/PhysRevB.44.512 TAKEUCHI N, 1991, PHYS REV B, V43, P13899, DOI 10.1103/PhysRevB.43.13899 TAKEUCHI N, 1991, PHYS REV B, V43, P14363, DOI 10.1103/PhysRevB.43.14363 MANSFIELD M, 1991, PHYS REV B, V43, P8829, DOI 10.1103/PhysRevB.43.8829 WOLF D, 1990, SURF SCI, V226, P389, DOI 10.1016/0039-6028(90)90502-Y METOIS JJ, 1989, J MICROSC SPECT ELEC, V14, P343 METOIS JJ, 1989, ULTRAMICROSCOPY, V31, P73, DOI 10.1016/0304-3991(89)90036-3 WORTIS M, 1988, CHEM PHYSICS SOLID S, V7, P367 HO KM, 1987, PHYS REV LETT, V59, P1833, DOI 10.1103/PhysRevLett.59.1833 HEYRAUD JC, 1987, J CRYST GROWTH, V82, P269, DOI 10.1016/0022-0248(87)90313-7 METOIS JJ, 1987, SURF SCI, V180, P647, DOI 10.1016/0039-6028(87)90231-7 KERN R, 1987, MORPHOLOGY CRYSTALS, P77 HEYRAUD JC, 1986, SURF SCI, V177, P213, DOI 10.1016/0039-6028(86)90268-2 SANCHEZ JM, 1984, PHYSICA A, V128, P334, DOI 10.1016/0378-4371(84)90096-7 HEYRAUD JC, 1983, SURF SCI, V128, P334, DOI 10.1016/S0039-6028(83)80036-3 HEYRAUD JC, 1980, ACTA METALL MATER, V28, P1789, DOI 10.1016/0001-6160(80)90032-2 MACKENZIE JK, 1962, J PHYS CHEM SOLIDS, V23, P185, DOI 10.1016/0022-3697(62)90001-X GOMER R, 1953, STRUCTURE PROPERTIES HERRING C, 1951, PHYS REV, V82, P87, DOI 10.1103/PhysRev.82.87 Wulff G, 1901, Z KRYSTALLOGR MINERA, V34, P449 HO KM, COMMUNICATION NEEDS RJ, UNPUBWEI, SQ CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK

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