scholarly journals High-pressure behavior of disodered kesterite-type Cu2ZnSnS4

2021 ◽  
Vol 127 (8) ◽  
Author(s):  
Ilias Efthimiopoulos ◽  
Tim Küllmey ◽  
Sergio Speziale ◽  
Anna S. Pakhomova ◽  
Marcel Quennet ◽  
...  
Keyword(s):  
High Pressure ◽  
Ambient Temperature ◽  
Structural Transition ◽  
Sphalerite Structure ◽  
Stability Range ◽  
Pressure Work ◽  
Zinc Blende ◽  
Type Phase ◽  
Theoretical Investigations ◽  
Pressure Stability

AbstractWe have investigated the high-pressure structural and vibrational behavior of the disordered kesterite-type Cu2ZnSnS4 compound at ambient temperature. Our experimental and theoretical investigations have revealed a clear structural transition to a GeSb-type phase close to 15 GPa, a tetragonally distorted variant of the NaCl-type phase. The latter transformation is accompanied by a cationic coordination increase from fourfold to sixfold with respect to the sulfur anions. In addition, a change in the compressibility rate was detected at about 8 GPa within the pressure stability range of the disordered kesterite-type phase. Upon decompression, a disordered zinc blende/sphalerite structure is recovered. We discuss our findings in close conjunction with our recent high-pressure work on the ordered Cu2ZnSnS4 modification.

scholarly journals Unconventional Stoichiometries of Na–O Compounds at High Pressures

Materials ◽  
2021 ◽  
Vol 14 (24) ◽  
pp. 7650
Author(s):  
Lihua Yang ◽  
Yukai Zhang ◽  
Yanli Chen ◽  
Xin Zhong ◽  
Dandan Wang ◽  
...  
Keyword(s):  
High Pressure ◽  
High Pressures ◽  
Stability Field ◽  
First Principles Calculations ◽  
One Dimensional ◽  
Theoretical Investigations ◽  
Systematic Structure ◽  
Pressure Stability ◽  
The Stability ◽  
New Compounds

It has been realized that the stoichiometries of compounds may change under high pressure, which is crucial in the discovery of novel materials. This work uses systematic structure exploration and first-principles calculations to consider the stability of different stoichiometries of Na–O compounds with respect to pressure and, thus, construct a high-pressure stability field and convex hull diagram. Four previously unknown stoichiometries (NaO5, NaO4, Na4O, and Na3O) are predicted to be thermodynamically stable. Four new phases (P2/m and Cmc21 NaO2 and Immm and C2/m NaO3) of known stoichiometries are also found. The O-rich stoichiometries show the remarkable features of all the O atoms existing as quasimolecular O2 units and being metallic. Calculations of the O–O bond lengths and Bader charges are used to explore the electronic properties and chemical bonding of the O-rich compounds. The Na-rich compounds stabilized at extreme pressures (P > 200 GPa) are electrides with strong interstitial electron localization. The C2/c phase of Na3O is found to be a zero-dimensional electride with an insulating character. The Cmca phase of Na4O is a one-dimensional metallic electride. These findings of new compounds with unusual chemistry might stimulate future experimental and theoretical investigations.

Thermal and high-pressure stability of purified polygalacturonase and pectinmethylesterase from four different tomato processing varieties

2006 ◽  
Vol 39 (4) ◽  
pp. 440-448 ◽  
Author(s):  
Dolores Rodrigo ◽  
Clara Cortés ◽  
Elke Clynen ◽  
Liliane Schoofs ◽  
Ann Van Loey ◽  
...  
Keyword(s):  
High Pressure ◽  
Tomato Processing ◽  
Pressure Stability

Structural Transition of Gd 2 O 3 :Eu Induced by High Pressure

2007 ◽  
Vol 24 (1) ◽  
pp. 158-160 ◽  
Author(s):  
Chen Hai-Yong ◽  
He Chun-Yuan ◽  
Gao Chun-Xiao ◽  
Zhang Jia-Hua ◽  
Gao Shi-Yong ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Transition

High-pressure stability of bcc-vanadium and phase transition to a rhombohedral structure at 200 GPa

2021 ◽  
Vol 129 (13) ◽  
pp. 135902
Author(s):  
Yuichi Akahama ◽  
Saori Kawaguchi ◽  
Naohisa Hirao ◽  
Yasuo Ohishi
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Rhombohedral Structure ◽  
Pressure Stability

Unraveling the structural transition mechanism of room-temperature compressed graphite carbon

2021 ◽  
Vol 23 (36) ◽  
pp. 20560-20566
Author(s):  
Sheng-cai Zhu ◽  
Qing-yang Hu
Keyword(s):  
High Pressure ◽  
Crystal Orientation ◽  
Room Temperature ◽  
Structural Transition ◽  
Local Strain ◽  
Transition Mechanism

We resolve the transition pathway of compressed graphite, whose complex high-pressure structure is formed by shearing the boat architecture without nuclei core and controlled by local strain and crystal orientation.

Exploration of high-pressure structural transition and electronic properties of BaFe2S3

2019 ◽  
Vol 31 (11) ◽  
pp. 115401
Author(s):  
Panlong Kong ◽  
Jingjing Wang ◽  
Yuanyuan Jin ◽  
Chuanzhao Zhang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Structural Transition
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