In Situ Observation of Antisite Defect Formation during Crystal Growth

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2010-12-10
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Kramer, Matthew
Mendelev, Mikhail
Napolitano, Ralph
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Napolitano, Ralph
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Materials Science and Engineering
Materials engineers create new materials and improve existing materials. Everything is limited by the materials that are used to produce it. Materials engineers understand the relationship between the properties of a material and its internal structure — from the macro level down to the atomic level. The better the materials, the better the end result — it’s as simple as that.
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In situ x-ray diffraction (XRD) coupled with molecular dynamics (MD) simulations have been used to quantify antisite defect trapping during crystallization. Rietveld refinement of the XRD data revealed a marked lattice distortion which involves an a axis expansion and a c axis contraction of the stable C11b phase. The observed lattice response is proportional in magnitude to the growth rate, suggesting that the behavior is associated with the kinetic trapping of lattice defects. MD simulations demonstrate that this lattice response is due to incorporation of 1% to 2% antisite defects during growth.

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This article is from Physical Review Letters 105 (2010): 245501, doi:10.1103/PhysRevLett.105.245501. Posted with permission.

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Fri Jan 01 00:00:00 UTC 2010
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