Temperature dependence of elastic constants of embedded-atom models of palladium
- Westinghouse Savannah River Company, Savannah River Technology Center, Aiken, South Carolina 29808 (United States)
- Department of Physics and Astronomy, Clemson University, Clemson, South Carolina 29634-1911 (United States)
The elastic constants of fcc palladium are calculated as a function of temperature for four different embedded-atom-method (EAM) models and compared to experimental values. Two of these EAM models have been derived by other workers whereas two of the models are new. Because of the elastic anomaly near 120 K, in the shear constant [ital C][sub 44] of Pd, the use of this zero-temperature elastic constant to determine the Pd EAM potential leads to errors in the calculated [ital C][sub 44] above the Debye temperature of 280 K where the potentials are to be used. To correct this behavior we determine the EAM potential in the two new EAM models so that [ital C][sub 44] is in much better agreement with the experimental value above the Debye temperature. Interestingly in both of these new models the melting temperature is significantly higher and in better agreement with the experimental value of 1825 K. One of our models uses a conventional EAM third-neighbor interaction model whereas our other model is a fifth-neighbor interaction model.
- DOE Contract Number:
- AC09-89SR18035
- OSTI ID:
- 6987091
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 46:13; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba{sub 2}NiMoO{sub 6} Material
High-Pressure Elasticity of Calcium Oxide: A Comparison Between Brillouin Scattering and radial X-ray Diffraction
Related Subjects
PALLADIUM
ELASTICITY
DEBYE TEMPERATURE
FCC LATTICES
INTERATOMIC FORCES
MELTING POINTS
NUMERICAL ANALYSIS
TEMPERATURE EFFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
MATHEMATICS
MECHANICAL PROPERTIES
METALS
PHYSICAL PROPERTIES
PLATINUM METALS
TENSILE PROPERTIES
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
TRANSITION TEMPERATURE
360103* - Metals & Alloys- Mechanical Properties