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Title: Pressure-induced structural transition in chalcopyrite ZnSiP 2

In this paper, the pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP 2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. Finally, the phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.
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  1. Carnegie Inst. for Science, Washington, DC (United States). Geophysical Lab.
  2. Colorado School of Mines, Golden, CO (United States). Dept. of Physics
  3. Carnegie Inst. of Washington, Argonne, IL (United States). High Pressure Collaborative Access Team (HPCAT). Geophysical Lab.
  4. Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources
Publication Date:
Grant/Contract Number:
SC0001057; NA0001974; FG02-99ER45775; FG02-94ER14466; AC02-06CH11357; EAR-1128799; 1555340
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 110; Journal Issue: 18; Journal ID: ISSN 0003-6951
American Institute of Physics (AIP)
Research Org:
Carnegie Inst. for Science, Washington, DC (United States); Univ. of Chicago, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
Country of Publication:
United States
58 GEOSCIENCES; high pressure; phonons; lattice constants; X-ray diffraction; materials modification; crystal structure; order disorder phase transitions; diamond anvil cells; chemical bonds
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1361842