High-Pressure Computational Search of Trivalent Lanthanide Dinitrides

被引:4
作者
Menescardi, Francesca [1 ]
Ehrenreich-Petersen, Emma [2 ,3 ]
Ceresoli, Davide [4 ]
机构
[1] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy
[2] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark
[3] Aarhus Univ, iNANO, DK-8000 Aarhus C, Denmark
[4] CNR, Ist Sci & Tecnol Chim CNR SCITEC, I-20133 Milan, Italy
关键词
PREDICTION; SYSTEMS; MODEL;
D O I
10.1021/acs.jpcc.0c08904
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Transition-metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here, we focus on yttrium dinitride (YN2) and its formation and structural transition under pressure. We employed a fixed composition USPEX search to find the most stable polymorphs. We choose yttrium as a proxy for the lanthanide series because it has only +3 oxidation state, contrary to most transition metals. We then computed the thermodynamic and dynamical stabilities of these structures compared to the decomposition reactions, and we found that the compound undergoes two structural transitions, the latter showing the formation of N-4 chains. A closer look into the nature of the nitrogen bonding showed that in the first two structures, where nitrogen forms dimers, the bond length is intermediate between that of a single bond and that of a double bond, making it hard to rationalize the proper oxidation state configuration for YN2. In the latter structure, where there is formation of N-4 chains, the bond lengths increase significantly up to a value that can be justified as a single bond. Finally, we also studied the electronic structure and dynamical stability of the structures we found.
引用
收藏
页码:161 / 167
页数:7
相关论文
共 50 条
  • [41] Computational Aspects for Optimization of High Pressure Phase Equilibrium for Polymer Industrial Systems
    Costa, Gloria M. N.
    Guerrieri, Yuri
    Kislansky, Simao
    10TH INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING, 2009, 27 : 405 - 410
  • [42] High-Pressure Synthesis and Characterization of Incompressible Titanium Pernitride
    Bhadram, Venkata S.
    Kim, Duck Young
    Strobel, Timothy A.
    CHEMISTRY OF MATERIALS, 2016, 28 (06) : 1616 - 1620
  • [43] High-pressure adsorption of methane on montmorillonite, kaolinite and illite
    Liu, Dong
    Yuan, Peng
    Liu, Hongmei
    Li, Tian
    Tan, Daoyong
    Yuan, Weiwei
    He, Hongping
    APPLIED CLAY SCIENCE, 2013, 85 : 25 - 30
  • [44] Heat transfer characteristics of a high-pressure turbine under combined distorted hot-streak and residual swirl: an unsteady computational study
    Mansouri, Zakaria
    Jefferson-Loveday, Richard
    INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 2022, 195
  • [45] Abrasion in high-pressure homogenization orifices: A new method to quantify the erosivity of particle loaded liquids
    Hecht, Lena Lore
    Schlender, Marc
    Koehler, Karsten
    Schuchmann, Heike Petra
    WEAR, 2012, 289 : 138 - 144
  • [46] Forced chemical mixing of immiscible Ag-Cu heterointerfaces using high-pressure torsion
    Pouryazdan, M.
    Schwen, D.
    Wang, D.
    Scherer, T.
    Hahn, H.
    Averback, R. S.
    Bellon, P.
    PHYSICAL REVIEW B, 2012, 86 (14):
  • [47] Immiscible/Near-Miscible relative permeability for confined fluids at high-pressure and high-temperature for a fractal reservoir
    Cai, Mingyu
    Su, Yuliang
    Zhan, Shiyuan
    Elsworth, Derek
    Li, Lei
    FUEL, 2022, 310
  • [48] Characterization of the Hydrogen-Bond Network in High-Pressure Water by Deep Potential Molecular Dynamics
    Liu, Renxi
    Chen, Mohan
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (16) : 5602 - 5608
  • [49] Development and testing of a new apparatus for the measurement of high-pressure low-temperature phase equilibria
    Fonseca, Jose M. S.
    von Solms, Nicolas
    FLUID PHASE EQUILIBRIA, 2012, 329 : 55 - 62
  • [50] Geomechanical study of well stability in high-pressure, high-temperature conditions
    Moradi, Seyyed Shahab Tabatabaee
    Nikolaev, Nikolay, I
    Chudinova, Inna, V
    Martel, Aleksander S.
    GEOMECHANICS AND ENGINEERING, 2018, 16 (03) : 331 - 339