Open AccessЭлектронная структура, механическая и динамическая стабильность гексагональных субкарбидов M-=SUB=-2-=/SUB=-C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, Pt): ab initio расчеты
Author(s) -
Д.В. Суетин,
I. R. Shein
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.02.45370.214
Subject(s) - debye model , bulk modulus , ab initio , compressibility , materials science , phonon , anisotropy , shear modulus , ab initio quantum chemistry methods , poisson's ratio , thermodynamics , elastic modulus , condensed matter physics , crystallography , chemistry , composite material , physics , molecule , poisson distribution , organic chemistry , statistics , mathematics , quantum mechanics
Ab initio calculations were used to study the properties of a series of hexagonal (Fe_2N-like) subcarbides M_2C, where M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt, and to calculate their equilibrium structural parameters, electronic properties, phase stability, elastic constants, compression modulus, shear modulus, Young’s modulus, compressibility, Pugh’s indicator, Poisson ratio, elastic anisotropy indices, and also hardness, Debye temperature, sound velocity, and low-temperature heat capacity. It is found based on these results that all the subcarbides are mechanically stable; however, their formation energies E _form are positive with respect to a mixture of d -metal and graphite. In addition, the calculation of the phonon spectra of these subcarbides shows the existence of negative modes, which indicates their dynamical instability. Thus, a successful synthesis of these subcarbides at normal conditions is highly improbable.