Elastic and piezoelectric properties of β-glycine - a quantum crystallography view on intermolecular interactions and a high-pressure phase transition

被引：2
|
作者：
Khainovsky, Mark A. [1 ,2 ]
Boldyreva, Elena V. [1 ,2 ]
Tsirelson, Vladimir G. [3 ]
机构：
[1] Novosibirsk State Univ, Pirogova St 2, Novosibirsk 630090, Russia
[2] Boreskov Inst Catalysis, Lavrentieva Ave 5, Novosibirsk 630090, Russia
[3] Mendeleev Univ Chem Technol, Quantum Chem Dept & Mendeleev Sci Network Adv Stu, Miusskaya Sq 9, Moscow 125047, Russia
来源：
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2024年 / 80卷 / Pt 2期
关键词：
quantum crystallography; structures under extreme conditions; functional materials; phase transitions in materials; hydrogen bonds; HYDROGEN-BONDING INTERACTIONS; DENSITY-FUNCTIONAL THEORY; CRYSTAL-STRUCTURE; CHARGE-DENSITY; MOLECULAR-CRYSTALS; ELECTRON-DENSITY; ALPHA-GLYCINE; GAMMA-GLYCINE; AB-INITIO; DFT CALCULATIONS;
D O I：
10.1107/S2052520624000428
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The effect of hydrostatic compression on the elastic and electronic properties of beta-glycine was studied using a quantum crystallography approach. The interrelations between the changes in the microscopic quantum pressure in the electronic continuum, macroscopic compressibility and piezoelectricity were considered. The geometries and energies of hydrogen bonds in the crystal structure of beta-glycine were considered as functions of pressure before and after a phase transition into the beta'-phase in relation to the mechanism of this phase transition.
引用
收藏
页码：51 / 63
页数：13
相关论文
共 50 条
  • [1] High-pressure structural phase transition and elastic properties of yttrium pnictides
    Kaurav, N.
    Kuo, Y. K.
    Joshi, G.
    Choudhary, K. K.
    Varshney, Dinesh
    HIGH PRESSURE RESEARCH, 2008, 28 (04) : 651 - 663
  • [2] Behavior of intermolecular interactions in α-glycine under high pressure
    Shinozaki, Ayako
    Komatsu, Kazuki
    Kagi, Hiroyuki
    Fujimoto, Chikako
    Machida, Shinichi
    Sano-Furukawa, Asami
    Hattori, Takanori
    JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (04):
  • [3] High-pressure Crystallography, Weak Interactions and Electron Density
    Katrusiak, Andrzej
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2009, 65 : S4 - S4
  • [4] PHASE-TRANSITION AND HIGH-PRESSURE ELASTIC BEHAVIOR OF COPPER HALIDES
    SINGH, RK
    GUPTA, DC
    PHYSICAL REVIEW B, 1989, 40 (16): : 11278 - 11283
  • [5] The elastic and optical properties of the high-pressure hydrous phase δ-AlOOH
    Li, S
    Ahuja, R
    Johansson, B
    SOLID STATE COMMUNICATIONS, 2006, 137 (1-2) : 101 - 106
  • [6] HIGH-PRESSURE EPR STUDIES OF INTERMOLECULAR INTERACTIONS IN SOLIDS
    HOFFMANN, SK
    KRUPSKI, M
    HILCZER, W
    APPLIED MAGNETIC RESONANCE, 1993, 5 (3-4) : 407 - 424
  • [7] Characterisation of the high-pressure structural transition and elastic properties in boron arsenic
    吕兵
    令狐荣锋
    易勇
    杨向东
    Chinese Physics B, 2010, 19 (07) : 434 - 440
  • [8] Characterisation of the high-pressure structural transition and elastic properties in boron arsenic
    Lue Bing
    Linghu Rong-Feng
    Yi Yong
    Yang Xiang-Dong
    CHINESE PHYSICS B, 2010, 19 (07)
  • [9] High pressure phase transition and elastic properties of thorium chalcogenides
    Aynyas, M
    Kaurav, N
    Sanyal, SP
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2002, 63 (05) : 821 - 826
  • [10] High Pressure Phase Transition and Elastic Properties of Lutetium Monopnictides
    Chouhan, Sunil Singh
    Pagare, Gitanjali
    Soni, Pooja
    Sanyal, S. P.
    SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B, 2011, 1349 : 97 - +
12345