Effects of reactive elements on the structure and diffusivity of liquid chromia: An ab initio molecular dynamics study

H. Z. Fang, W. Y. Wang, Paul D. Jablonski, Z. K. Liu

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Effects of minor addition of reactive elements (Ce, Hf, La, Y, and Zr) on the structural and dynamical properties of liquid chromia were investigated by the ab initio molecular dynamics approach. The calculation results show that minor doping of reactive elements has a significant effect on the diffusivity of chromium and oxygen ions. It is observed that Hf and La are the most efficient elements in retarding the diffusion of chromium and oxygen, Ce and Y are secondarily efficient, while Zr is the least efficient. The relative bonding strength between doping elements and oxygen was found to be in descending order of Hf-O > Zr-O > (Ce,Y)-O > La-O, which could be estimated from the major peak intensities of pair correlation functions or the values of mean residence time. Our calculation results are in satisfactory agreement with those obtained from experimental measurement and thermodynamic database. The mechanism regarding the effects of reactive elements on diffusivity was further analyzed in view of possible factors: ionic size, bonding strength, and ionic weight. It turns out that no sole factor could be responsible for the relative efficiency of reactive elements, and a novel evaluation parameter combining these factors was proposed.

Original languageEnglish (US)
Article number014207
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number1
DOIs
StatePublished - Jan 30 2012

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Chemical elements
diffusivity
Molecular dynamics
Chromium
Oxygen
molecular dynamics
chromium
Liquids
liquids
Doping (additives)
oxygen
oxygen ions
retarding
Thermodynamics
Ions
thermodynamics
evaluation
ions

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "Effects of minor addition of reactive elements (Ce, Hf, La, Y, and Zr) on the structural and dynamical properties of liquid chromia were investigated by the ab initio molecular dynamics approach. The calculation results show that minor doping of reactive elements has a significant effect on the diffusivity of chromium and oxygen ions. It is observed that Hf and La are the most efficient elements in retarding the diffusion of chromium and oxygen, Ce and Y are secondarily efficient, while Zr is the least efficient. The relative bonding strength between doping elements and oxygen was found to be in descending order of Hf-O > Zr-O > (Ce,Y)-O > La-O, which could be estimated from the major peak intensities of pair correlation functions or the values of mean residence time. Our calculation results are in satisfactory agreement with those obtained from experimental measurement and thermodynamic database. The mechanism regarding the effects of reactive elements on diffusivity was further analyzed in view of possible factors: ionic size, bonding strength, and ionic weight. It turns out that no sole factor could be responsible for the relative efficiency of reactive elements, and a novel evaluation parameter combining these factors was proposed.",
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Effects of reactive elements on the structure and diffusivity of liquid chromia : An ab initio molecular dynamics study. / Fang, H. Z.; Wang, W. Y.; Jablonski, Paul D.; Liu, Z. K.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 85, No. 1, 014207, 30.01.2012.

Research output: Contribution to journalArticle

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