Published December 2018 | Version v1
Journal article Metadata-only

First principles studies on phase transition of TaN and Ta-Si-N under extra pressure

Creators

  • 1. School of Mechanical Engineering and Automation, Northeastern University, Shenyang (China)
  • 2. School of Mechanical Engineering, Inner Mongolia University of Science and Technology, Baotou (China)

Description

The mechanical constants, volume energy curve, enthalpy-pressure relation, phonon dispersion relations and relative stability of B1 and B2 types of TaN and Ta-Si-N films under pressures were calculated and studied using the plane wave pseudopotential method based on density functional theory (DFT). The results show that the phase transition of TaN film from B1 type to B2 type may occur in the pressure range of 90-110 GPa and material would become more brittle; B1 type of Ta-Si-N film would transform into B2 type in 190-200 GPa and it would be pressured into brittle material from ductile one. (authors)

Additional details

Identifiers

DOI
10.3969/j.issn.1000-0364.2018.06.018;

Publishing Information

Journal Title
Journal of Atomic and Molecular Physics
Journal Volume
35.0
Journal Issue
6
Journal Page Range
p. 999-1004
ISSN
1000-0364

INIS

Country of Publication
China
Country of Input or Organization
China
INIS RN
54104668
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
DENSITY FUNCTIONAL METHOD; DIAGRAMS; DISPERSION RELATIONS; DISPERSIONS; FILMS; PHASE TRANSFORMATIONS; PHONONS; PRESSURE RANGE GIGA PA; SILICON; STABILITY; TANTALUM NITRIDES; WAVE PROPAGATION
Descriptors DEC
CALCULATION METHODS; ELEMENTS; INFORMATION; NITRIDES; NITROGEN COMPOUNDS; PNICTIDES; PRESSURE RANGE; QUASI PARTICLES; REFRACTORY METAL COMPOUNDS; SEMIMETALS; TANTALUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS

Optional Information

Notes
6 figs., 2 tabs., 20 refs.; http://dx.doi.org/10.3969/j.issn.1000-0364.2018.06.018