The compressional behaviour and the mechanical properties of talc [Mg3Si4O10(OH)2]: a density functional theory investigation

被引:35
作者
Ulian, Gianfranco [1 ]
Tosoni, Sergio [2 ]
Valdre, Giovanni [1 ]
机构
[1] Univ Bologna, Dipartimento Sci Biol Geol & Ambientali, I-40126 Bologna, Italy
[2] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, Dept Quim Fis, E-08028 Barcelona, Spain
关键词
DFT; B3LYP-D*; Talc; Equation of state; Elastic constants; Athermal limit; A CARBONATED APATITE; VIBRATIONAL-SPECTRUM; CRYSTAL-STRUCTURE; BASIS-SETS; INITIO; MANTLE; HYDROXYLAPATITE; TEMPERATURE; PHASE; CACO3;
D O I
10.1007/s00269-014-0677-x
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In this work, we modelled the structure, the compressional behaviour and the physical properties of talc over a wide range of pressure using a quantum mechanical approach based on periodic boundary conditions. We adopted the density functional theory using the B3LYP-D* functional, which includes a correction for the dispersive forces and all-electron Gaussian-type orbitals basis sets. An atomic level description of the athermal pressure-induced structural modification of talc is provided. From the compression results, we obtained the athermal (T = 0 K) bulk modulus (K (T0)), its first derivative (K') and the athermal volume at zero pressure (V (0)) by a third-order Birch-Murnaghan equation with parameters K (T0) = 56.25 GPa, K' = 5.66 and V (0) = 450.34 a"<<(3). The mechanical behaviour is highly anisotropic, as observed by the axial compressibility. The presented data are in very good agreement with recent experimental results obtained by single-crystal neutron and X-ray diffraction experiments.
引用
收藏
页码:639 / 650
页数:12
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