Submission information
Submission Number: 146
Submission ID: 339
Submission UUID: 7e65911a-f7c6-4206-8250-fd6b45191ac5
Submission URI: /form/project
Created: Tue, 05/24/2022 - 12:41
Completed: Tue, 05/24/2022 - 12:41
Changed: Wed, 11/16/2022 - 15:10
Remote IP address: 130.215.45.247
Submitted by: Keith Veenhuizen
Language: English
Is draft: No
Webform: Project
| Project Title | Molecular dynamics simulation of crystal growth of lithium niobate in lithium niobosilicate glass |
|---|---|
| Program | CAREERS |
| Project Image | |
| Tags | |
| Status | Halted |
| Project Leader | Keith Veenhuizen |
| veenhuiz@lvc.edu | |
| Mobile Phone | 8622684605 |
| Work Phone | 717-867-6154 |
| Mentor(s) | |
| Student-facilitator(s) | |
| Mentee(s) | |
| 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. |
| Project Deliverables | |
| Project Deliverables | |
| Student Research Computing Facilitator Profile | |
| Mentee Research Computing Profile | |
| Student Facilitator Programming Skill Level | |
| Mentee Programming Skill Level | |
| Project Institution | |
| Project Address | |
| Anchor Institution | CR-Penn State |
| Preferred Start Date | |
| Start as soon as possible. | No |
| Project Urgency | Already behind3Start date is flexible |
| Expected Project Duration (in months) | |
| Launch Presentation | |
| Launch Presentation Date | |
| Wrap Presentation | |
| Wrap Presentation Date | |
| Project Milestones | |
| Github Contributions | |
| Planned Portal Contributions (if any) | |
| Planned Publications (if any) | |
| What will the student learn? | |
| What will the mentee learn? | |
| What will the Cyberteam program learn from this project? | |
| HPC resources needed to complete this project? | |
| Notes | |
| What is the impact on the development of the principal discipline(s) of the project? | |
| What is the impact on other disciplines? | |
| Is there an impact physical resources that form infrastructure? | |
| Is there an impact on the development of human resources for research computing? | |
| Is there an impact on institutional resources that form infrastructure? | |
| Is there an impact on information resources that form infrastructure? | |
| Is there an impact on technology transfer? | |
| Is there an impact on society beyond science and technology? | |
| Lessons Learned | |
| Overall results |