Temperature-driven phase transition of Ti2CN from first-principles calculations

Literature Information

Publication Date 2022-07-16
DOI 10.1039/D2CP01466A
Impact Factor 3.676
Authors

Jin Zhang, Huafeng Dong, Xinfeng Li, Zhenhai Wang, Dong Xiao


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Abstract

First-principles evolutionary simulations are used to predict the stable compound of Ti2CN. Body-centered tetragonal I41/amd-Ti2CN is found to be more energetically favorable than the other Ti2CN compounds at 0 K. The phase stability as a function of temperature for all relevant competing Ti2CN phases is investigated by means of first-principles calculations and quasi-harmonic approximation. Our calculations predict that I41/amd-Ti2CN undergoes a phase transition to P42/mmc at 1698 K and then to Rm at 1872 K. The different effects from the harmonic, electronic and quasi-harmonic contributions to the Gibbs free energy for I41/amd, P42/mmc and Rm phases are compared and analyzed. It is found that both the electronic and quasi-harmonic contributions to the Gibbs free energies significantly affect the phase transition curve of Ti2CN. The calculated temperature-dependent lattice parameter is carefully compared with the previous experimental results. We also provide important thermodynamic quantities as the volumetric expansion coefficient and isothermal bulk modulus and discuss their temperature dependence.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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