skip to main content

Title: Molecular dynamics simulations of the melting curve of NiAl alloy under pressure

The melting curve of B2-NiAl alloy under pressure has been investigated using molecular dynamics technique and the embedded atom method (EAM) potential. The melting temperatures were determined with two approaches, the one-phase and the two-phase methods. The first one simulates a homogeneous melting, while the second one involves a heterogeneous melting of materials. Both approaches reduce the superheating effectively and their results are close to each other at the applied pressures. By fitting the well-known Simon equation to our melting data, we yielded the melting curves for NiAl: 1783(1 + P/9.801){sup 0.298} (one-phase approach), 1850(1 + P/12.806){sup 0.357} (two-phase approach). The good agreement of the resulting equation of states and the zero-pressure melting point (calc., 1850 ± 25 K, exp., 1911 K) with experiment proved the correctness of these results. These melting data complemented the absence of experimental high-pressure melting of NiAl. To check the transferability of this EAM potential, we have also predicted the melting curves of pure nickel and pure aluminum. Results show the calculated melting point of Nickel agrees well with experiment at zero pressure, while the melting point of aluminum is slightly higher than experiment.
Authors:
;  [1] ;  [2]
  1. College of Physics and electronic Engineering, Henan Normal University, Xinxiang, 453007 (China)
  2. College of Physics and Electric Information, Luoyang Normal University, Luoyang, 471002 (China)
Publication Date:
OSTI Identifier:
22252838
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 4; Journal Issue: 5; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALLOYS; ALUMINIUM; EQUATIONS OF STATE; MELTING; MELTING POINTS; MOLECULAR DYNAMICS METHOD; NICKEL; SIMULATION