Implementation of EAM-potential formalism with Monte-Carlo simulation of 'order-order' relaxations in Ni3Al

P Oramus; Rafal Kozubski; Véronique Pierron-Bohnes; M C Cadeville; C Massobrio; Wolfgang Pfeiler

doi:10.4028/www.scientific.net/DDF.194-199.453

Implementation of EAM-potential formalism with Monte-Carlo simulation of 'order-order' relaxations in Ni3Al

P Oramus, Rafal Kozubski, Véronique Pierron-Bohnes, M C Cadeville, C Massobrio, Wolfgang Pfeiler

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

The previous experimental results on "order-order" kinetics in ??-Ni3Al were interpreted and explained by means of Monte Carlo (MC) computer simulations. Potential energies of atoms in local configurations in L12 superlattice of Ni3Al used in standard Glauber algorithm for the probabilities of atomic jumps to nn vacancies were first evaluated as phenomenological parameters. The simulations reproduced the complex character of the experimental "order-order" relaxation curves and led to the elaboration of a model scenario for the creation and elimination of anti-site defects in the relaxing L12 superstructure. It was shown that the experimentally observed features of the "order-order" processes in Ni3Al follow from an interplay between short- and long-range ordering effects. The MC simulations are continued with atomic potentials calculated on-line within the "Embedded-Atom-Method" (EAM) applied to Ni3Al. The technique makes it possible to compare the adequacy of different MC algorithms neglecting and involving saddle-point energies. Œ 2001 Scitec Publications.

Original language	English
Pages (from-to)	453-458
Number of pages	6
Journal	Defect and Diffusion Forum
Issue number	194-199 PA
DOIs	https://doi.org/10.4028/www.scientific.net/DDF.194-199.453
Publication status	Published - 2001

Austrian Fields of Science 2012

1030 Physics, Astronomy

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10.4028/www.scientific.net/DDF.194-199.453

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@article{0ae55e3321864d6d8034a1fe5e0c7c29,

title = "Implementation of EAM-potential formalism with Monte-Carlo simulation of 'order-order' relaxations in Ni3Al",

abstract = "The previous experimental results on {"}order-order{"} kinetics in ??-Ni3Al were interpreted and explained by means of Monte Carlo (MC) computer simulations. Potential energies of atoms in local configurations in L12 superlattice of Ni3Al used in standard Glauber algorithm for the probabilities of atomic jumps to nn vacancies were first evaluated as phenomenological parameters. The simulations reproduced the complex character of the experimental {"}order-order{"} relaxation curves and led to the elaboration of a model scenario for the creation and elimination of anti-site defects in the relaxing L12 superstructure. It was shown that the experimentally observed features of the {"}order-order{"} processes in Ni3Al follow from an interplay between short- and long-range ordering effects. The MC simulations are continued with atomic potentials calculated on-line within the {"}Embedded-Atom-Method{"} (EAM) applied to Ni3Al. The technique makes it possible to compare the adequacy of different MC algorithms neglecting and involving saddle-point energies. {\OE} 2001 Scitec Publications.",

author = "P Oramus and Rafal Kozubski and V{\'e}ronique Pierron-Bohnes and Cadeville, {M C} and C Massobrio and Wolfgang Pfeiler",

note = "Zeitschrift: Diffusion and Defect Data. Pt A Defect and Diffusion Forum Coden: DDAFE Affiliations: Institute of Physics, Jagellonian University, Reymonta 4, PL-30-059 Krak{\'o}w, Poland; GEMM, Groupe d'Etude des Mat{\'e}riaux M{\'e}talliques CNRS, I.P.C.M.S. Institut de Physique et Chimie des Mat{\'e}riaux, 23, rue du Loess, FR-67037 Strasbourg, France; Institute of Physics of Materials, University of Vienna, Strudelhofgasse 4, AT-1090 Wien, Austria Adressen: Oramus, P.; Institute of Physics; Jagellonian University; Reymonta 4 PL-30-059 Krak{\'o}w, Poland Import aus Scopus: 2-s2.0-0035780595 17.12.2007: Datenanforderung 2031 (Import Sachbearbeiter)",

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doi = "10.4028/www.scientific.net/DDF.194-199.453",

language = "English",

pages = "453--458",

journal = "Defect and Diffusion Forum",

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TY - JOUR

T1 - Implementation of EAM-potential formalism with Monte-Carlo simulation of 'order-order' relaxations in Ni3Al

AU - Oramus, P

AU - Kozubski, Rafal

AU - Pierron-Bohnes, Véronique

AU - Cadeville, M C

AU - Massobrio, C

AU - Pfeiler, Wolfgang

N1 - Zeitschrift: Diffusion and Defect Data. Pt A Defect and Diffusion Forum Coden: DDAFE Affiliations: Institute of Physics, Jagellonian University, Reymonta 4, PL-30-059 Kraków, Poland; GEMM, Groupe d'Etude des Matériaux Métalliques CNRS, I.P.C.M.S. Institut de Physique et Chimie des Matériaux, 23, rue du Loess, FR-67037 Strasbourg, France; Institute of Physics of Materials, University of Vienna, Strudelhofgasse 4, AT-1090 Wien, Austria Adressen: Oramus, P.; Institute of Physics; Jagellonian University; Reymonta 4 PL-30-059 Kraków, Poland Import aus Scopus: 2-s2.0-0035780595 17.12.2007: Datenanforderung 2031 (Import Sachbearbeiter)

PY - 2001

Y1 - 2001

N2 - The previous experimental results on "order-order" kinetics in ??-Ni3Al were interpreted and explained by means of Monte Carlo (MC) computer simulations. Potential energies of atoms in local configurations in L12 superlattice of Ni3Al used in standard Glauber algorithm for the probabilities of atomic jumps to nn vacancies were first evaluated as phenomenological parameters. The simulations reproduced the complex character of the experimental "order-order" relaxation curves and led to the elaboration of a model scenario for the creation and elimination of anti-site defects in the relaxing L12 superstructure. It was shown that the experimentally observed features of the "order-order" processes in Ni3Al follow from an interplay between short- and long-range ordering effects. The MC simulations are continued with atomic potentials calculated on-line within the "Embedded-Atom-Method" (EAM) applied to Ni3Al. The technique makes it possible to compare the adequacy of different MC algorithms neglecting and involving saddle-point energies. Œ 2001 Scitec Publications.

AB - The previous experimental results on "order-order" kinetics in ??-Ni3Al were interpreted and explained by means of Monte Carlo (MC) computer simulations. Potential energies of atoms in local configurations in L12 superlattice of Ni3Al used in standard Glauber algorithm for the probabilities of atomic jumps to nn vacancies were first evaluated as phenomenological parameters. The simulations reproduced the complex character of the experimental "order-order" relaxation curves and led to the elaboration of a model scenario for the creation and elimination of anti-site defects in the relaxing L12 superstructure. It was shown that the experimentally observed features of the "order-order" processes in Ni3Al follow from an interplay between short- and long-range ordering effects. The MC simulations are continued with atomic potentials calculated on-line within the "Embedded-Atom-Method" (EAM) applied to Ni3Al. The technique makes it possible to compare the adequacy of different MC algorithms neglecting and involving saddle-point energies. Œ 2001 Scitec Publications.

U2 - 10.4028/www.scientific.net/DDF.194-199.453

DO - 10.4028/www.scientific.net/DDF.194-199.453

M3 - Article

SN - 1012-0386

SP - 453

EP - 458

JO - Defect and Diffusion Forum

JF - Defect and Diffusion Forum

IS - 194-199 PA

ER -

Implementation of EAM-potential formalism with Monte-Carlo simulation of 'order-order' relaxations in Ni3Al

Abstract

Austrian Fields of Science 2012

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