Accession Number:

ADA566094

Title:

Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

Descriptive Note:

Technical rept. 1 Jul-1 Aug 2012

Corporate Author:

AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH MATERIALS AND MANUFACTURING DIRECTORATE

Personal Author(s):

• Senkov, O. N.
• Cheng, Y. Q.

Report Date:

2012-08-01

Pagination or Media Count:

27.0

Abstract:

The atomic structures of several Ca-Mg-Cu and Ca-Mg-Zn amorphous alloys have been determined using ab initio molecular dynamics simulation and neutron diffraction. Partial pair distribution functions have been produced and the pair bond distances and partial coordination numbers have been reported for these alloys. Similarities and differences in the amorphous structures of the Ca-Mg-Cu and Ca-Mg-Zn alloys have been discussed.

Descriptors:

• *MOLECULAR DYNAMICS
• AMORPHOUS MATERIALS
• ATOMIC STRUCTURE
• BONDING
• DISTRIBUTION FUNCTIONS
• NEUTRON DIFFRACTION
• SIMULATION
• STRUCTURES

Subject Categories:

• Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE