A new method for the simulation of alloys; Application to interfacial segregation

Journal Article · Sun Dec 01 04:00:00 EST 1991 · Acta Metallurgica; (United States)

DOI:https://doi.org/10.1016/0956-7151(91)90040-8· OSTI ID:7019419

Najafabadi, R; Wang, H Y; Srolovitz, D J ^[1]; LeSar, R ^[2]

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1. Michigan Univ., Ann Arbor, MI (United States). Dept. of Materials Science and Engineering
2. Los Alamos National Lab., NM (United States). Theoretical Div.

This paper presents a accurate method for determining the properties of defects in alloys at fine temperature, including equilibrium segregation. This method is based upon a point approximation for the configuration entropy, an Einstein model for vibrational contributions to the free energy and may be employee with any type of description of atomic interactions. The atomic structure, segregation and thermodynamics of a defect in an alloy is determined by minimizing the free energy with respect to atomic coordinates and composition of each site at constant chemical potential. In order to test the accuracy of this approach, the authors compare their results with accurate Monte Carlo determinations. Overall, very good agreement for segregation to free surfaces and grain boundaries in Cu-Ni alloys is obtained.

• DOE Contract Number: FG02-88ER45367
• OSTI ID: 7019419
• Journal Information: Acta Metallurgica; (United States), Journal Name: Acta Metallurgica; (United States) Vol. 39:12; ISSN 0001-6160; ISSN AMETAR
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
360103 -- Metals & Alloys-- Mechanical Properties
360104 -- Metals & Alloys-- Physical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALLOYS
ATOM TRANSPORT
COMPUTERIZED SIMULATION
COPPER ALLOYS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ENERGY
ENERGY LEVELS
ENTROPY
EXCITED STATES
FREE ENERGY
GRAIN BOUNDARIES
INTERFACES
MICROSTRUCTURE
MONTE CARLO METHOD
NEUTRAL-PARTICLE TRANSPORT
NICKEL ALLOYS
PHYSICAL PROPERTIES
RADIATION TRANSPORT
SIMULATION
THERMODYNAMIC PROPERTIES
THERMODYNAMICS
VIBRATIONAL STATES