Molecular dynamics simulation of crystal growth of lithium niobate in lithium niobosilicate glass

Project Title: Molecular dynamics simulation of crystal growth of lithium niobate in lithium niobosilicate glass
Program:
CAREERS (323)

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Status: Halted
Project Leader
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Project Leader:
Keith Veenhuizen

Email: veenhuiz@lvc.edu
Mobile Phone: 8622684605
Work Phone: 717-867-6154

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Project Information
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Project Description:
DL_POLY is a molecular dynamics simulation tool for computing step-by-step molecular interactions using a given potential and material composition.  We recently contributed to a joint computational-experimental project whose goal was determining a Nb-O interaction potential useful for simulations of both lithium niobosilicate glass and lithium niobate crystal [1].  Besides using this simulation for determination of glass structure, an interesting problem is simulating growth at a crystal-glass interface.  The results will be compared to recent experimental results in the literature [2] to further understand the influence of the surrounding glass on crystal growth.

References
[1] Wei Sun, Keith Veenhuizen, Jacob Marsh, Volkmar Dierolf, and Himanshu Jain, Determination of the structure of lithium niobosilicate glasses by molecular dynamics simulation with a new Nb-O potential, Computational Materials Science, 207, 111307.

[2] Keith Veenhuizen, Collin Barker, Jacob Franklin, Sean McAnany, Bruce Aitken, Daniel Nolan, Volkmar Dierolf, and Himanshu Jain, The role of glass composition in the 3D laser fabrication of lithium niobate single crystal in lithium niobosilicate glass, Optical Materials, 128, 112380.


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Anchor Institution: CR-Penn State
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