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Title: Pressure-induced reversible phase transition on Mo 2Ga 2C

Abstract

The newly carbide α-Mo 2Ga 2C with P63/mmc space group presents a unique top-packed Ga double layer structure. Pressure-induced phase transition of Mo 2Ga 2C has been investigated by in-situ high-pressure synchrotron radiation X-ray diffraction, Raman spectroscopy combined with diamond anvil cell technique, and first-principle calculations. Both experimental and theoretical results show that a first-order phase transition from P6 3/mmc to P3¯m1 occurs at ~22 GPa, where the high-pressure phase named β-Mo 2Ga 2C has a close-packed Ga double layer zig-zag structure. The isothermal pressure-volume relationship of Mo 2Ga 2C is described by the second-order Birch-Murnaghan equation of state, yielding K 0 = 139(2) GPa, K 0' = 4(fixed), and V 0 = 144.5(1) Å3 for α-Mo 2Ga 2C; K 0 = 187(3) GPa, K 0' = 4(fixed), and V 0 = 137.9(2) Å 3 for β-Mo 2Ga 2C. The instability caused by the repulsive force between the Ga atoms in the top-packed double-layer under pressure mainly accounts for the phase transition. In conclusion, the newly discovered β-Mo 2Ga 2C reveals that the MAX-like M 2A 2X type ternary compounds with different compositions may form various structures with different space groups.

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [5]
  1. Peking Univ. and School of Earth and Space Sciences, Beijing (China); China Academy of Engineering Physics, Mianyang (China)
  2. China Academy of Engineering Physics, Mianyang (China)
  3. Wuhan Univ. of Technology (China)
  4. Southwest Jiaotong Univ., Chengdu (China)
  5. China Univ. of Geosciences, Wuhan (China)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC); Science and Technology Development Foundation of China Academy of Engineering Physics; National Science Foundation-Earth Sciences; Natural Sciences Foundation of China
OSTI Identifier:
1468807
Grant/Contract Number:  
AC02-06CH11357; 91326102; 51532009; 51741208; 2013A0301012; EAR-1128799; FG02-94ER14466
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 124; Journal Issue: 8; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
ENGLISH
Subject:
58 GEOSCIENCES

Citation Formats

Niu, Jingjing, Zhang, Haibin, Wu, Ye, Hu, Chunfeng, and Wu, Xiang. Pressure-induced reversible phase transition on Mo2Ga2C. United States: N. p., 2018. Web. doi:10.1063/1.5034101.
Niu, Jingjing, Zhang, Haibin, Wu, Ye, Hu, Chunfeng, & Wu, Xiang. Pressure-induced reversible phase transition on Mo2Ga2C. United States. doi:10.1063/1.5034101.
Niu, Jingjing, Zhang, Haibin, Wu, Ye, Hu, Chunfeng, and Wu, Xiang. Tue . "Pressure-induced reversible phase transition on Mo2Ga2C". United States. doi:10.1063/1.5034101. https://www.osti.gov/servlets/purl/1468807.
@article{osti_1468807,
title = {Pressure-induced reversible phase transition on Mo2Ga2C},
author = {Niu, Jingjing and Zhang, Haibin and Wu, Ye and Hu, Chunfeng and Wu, Xiang},
abstractNote = {The newly carbide α-Mo2Ga2C with P63/mmc space group presents a unique top-packed Ga double layer structure. Pressure-induced phase transition of Mo2Ga2C has been investigated by in-situ high-pressure synchrotron radiation X-ray diffraction, Raman spectroscopy combined with diamond anvil cell technique, and first-principle calculations. Both experimental and theoretical results show that a first-order phase transition from P63/mmc to P3¯m1 occurs at ~22 GPa, where the high-pressure phase named β-Mo2Ga2C has a close-packed Ga double layer zig-zag structure. The isothermal pressure-volume relationship of Mo2Ga2C is described by the second-order Birch-Murnaghan equation of state, yielding K0 = 139(2) GPa, K0' = 4(fixed), and V0 = 144.5(1) Å3 for α-Mo2Ga2C; K0 = 187(3) GPa, K0' = 4(fixed), and V0 = 137.9(2) Å3 for β-Mo2Ga2C. The instability caused by the repulsive force between the Ga atoms in the top-packed double-layer under pressure mainly accounts for the phase transition. In conclusion, the newly discovered β-Mo2Ga2C reveals that the MAX-like M2A2X type ternary compounds with different compositions may form various structures with different space groups.},
doi = {10.1063/1.5034101},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 8,
volume = 124,
place = {United States},
year = {2018},
month = {8}
}

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