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Title: Study of second phase in bioabsorbable magnesium alloys: Phase stability evaluation via Dmol{sup 3} calculation

Thermodynamical stabilities of four conventional second phases as well as magnesium matrix in bioabsorbable magnesium alloys were investigated theoretically via computer calculation method. Model of individual phase and systems including phase and four water molecular (phase-4H{sub 2}O) were established to simulate the in vitro and in vivo environment. Local orbital density functional theory approach was applied to calculate the total energy for the individual phase and phase-4H{sub 2}O system. The results demonstrated that all the second phases possessed higher phase stability compared with magnesium matrix, but the phase stability was quite different for different types of second phases or second phase-4H{sub 2}O systems. Furthermore, a schematic process of inflammation reaction caused by magnesium alloy implants was proposed for the further evaluation on biocompatibility of different second phases.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ; ; ;  [1]
  1. Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22269600
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL Materials; Journal Volume: 1; Journal Issue: 5; Other Information: (c) 2013 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
60 APPLIED LIFE SCIENCES; 36 MATERIALS SCIENCE; COMPUTER CALCULATIONS; DENSITY FUNCTIONAL METHOD; IN VITRO; IN VIVO; MAGNESIUM; MAGNESIUM ALLOYS; PHASE STABILITY