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Scale and rate in CdS pressure-induced phase transition

Journal Article · · AIP Conference Proceedings
DOI:https://doi.org/10.1063/12.0001041· OSTI ID:1721591
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [2];  [3];  [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Univ. of New Mexico, Albuquerque, NM (United States)
  3. Mission Support and Test Services, LLC, Los Alamos, NM (United States). New Mexico Operations
+ Show Author Affiliations

Here, we describe recent efforts to improve our predictive modeling of rate-dependent behavior at, or near, a phase transition using molecular dynamics simulations. Cadmium sulfide (CdS) is a well-studied material that undergoes a solid-solid phase transition from wurtzite to rock salt structures between 3 and 9 GPa. Atomistic simulations are used to investigate the dominant transition mechanisms as a function of orientation, size and rate. We found that the final rock salt orientations were determined relative to the initial wurtzite orientation, and that these orientations were different for the two orientations and two pressure regimes studied. The CdS solid-solid phase transition is studied, for both a bulk single crystal and for polymer-encapsulated spherical nanoparticles of various sizes.

Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies (CINT); Mission Support and Test Services, LLC, North Las Vega, NV (United States)
Sponsoring Organization:
USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)
Grant/Contract Number:
AC04-94AL85000; NA0003525; NA0003624
OSTI ID:
1721591
Report Number(s):
SAND--2019-10529J; 679139
Journal Information:
AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 2272; ISSN 0094-243X
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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42 ENGINEERING
Molecular dynamics
Phase transitions
Atomistic simulations
Nanoparticles
Crystal structure