Skip to main content
Home / Science of Advanced Materials, Volume 10, Number 6

Inversion Calculation of the Interatomic Potentials for Ni0.75Al x Mo0.25–x Alloy Employing Microscopic Phase-Field Model

Buy Article:

$107.14 + tax (Refund Policy)

Based on microscopic phase field theory, the interatomic potentials of Ni3Al (L12 structure) and Ni3Mo (DO22 structure) was calculated employing the inversion calculation method, and their dependence on temperature and concentration are also studied. The inversion calculation results demonstrate that the first nearest neighbor interatomic potentials (W Ni–Al and W Ni–Mo) increase linearly with the temperature increasing continuously. W Ni–Al increases but W Ni–Mo decreases linearly with the continuous increase of Al concentration, and vice versa. Substituting the inversion calculated W Ni–Al and W Ni–Mo at 973 K into the microscopic phase-field kinetics model, the atomic temporal evolution pictures of phase transformation process are similar to the results obtained by empirical interatomic potentials. In addition, the precipitated γ' phase has a higher ordered degree, which is more consistent with the actual microstructure evolution of phase transformation process than the calculated results reported in previous studies using empirical interatomic potentials.

Keywords: INTERATOMIC POTENTIALS; L12 AND DO22 STRUCTURES; MICROSCOPIC PHASE-FIELD MODEL; MICROSTRUCTURE

Document Type: Research Article

Affiliations: 1: State Key Lab of Hydraulic Engineering Simulation and Safety, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China 2: School of Materials Science and Engineering, North University of China, Taiyuan 030051, China 3: Australian Institute for Innovative Materials (AIIM), University of Wollongong, North Wollongong, NSW 2500, Australia; International Center for Materials Nanoarchitechtonics (MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan 4: Department of Chemistry, King Abdulaziz University, P.O. Box. 80203, Jeddah 21589, Saudi Arabia 5: Department of Plant and Environmental New Resources, Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin-si, Gyeonggi-do 446-701, South Korea; School of Chemical Engineering and Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, Brisbane, QLD 4072, Australia

Publication date: 01 June 2018

More about this publication?
  • Science of Advanced Materials (SAM) is an interdisciplinary peer-reviewed journal consolidating research activities in all aspects of advanced materials in the fields of science, engineering and medicine into a single and unique reference source. SAM provides the means for materials scientists, chemists, physicists, biologists, engineers, ceramicists, metallurgists, theoreticians and technocrats to publish original research articles as reviews with author's photo and short biography, full research articles and communications of important new scientific and technological findings, encompassing the fundamental and applied research in all latest aspects of advanced materials.
  • Editorial Board
  • Information for Authors
  • Subscribe to this Title
  • Ingenta Connect is not responsible for the content or availability of external websites

Share Content

  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content