First-principles investigation of novel polymorphs of Mg2C

Literature Information

Publication Date 2015-04-10
DOI 10.1039/C5CP00001G
Impact Factor 3.676
Authors

Changzeng Fan, Jian Li


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Abstract

On the basis of the evolutionary methodology for crystal structure prediction, the potential crystal structures of magnesium carbide with a chemical composition of Mg2C are explored. Except the known cubic phase (Fmm), two novel tetragonal structures (P42/mnm and I41/Amd) and two novel hexagonal structures (P63/mmc and PM2) of Mg2C are found. All these four new phases are mechanically and dynamically stable by the calculated elastic constants and phonon dispersions. Furthermore, the effects of pressure and temperature on the phase transitions among different Mg2C polymorphs are investigated, implying that some new phases especially the P42/mnm phase may be synthesized in future. The ratio values of B/G are also calculated in order to analyze the brittle and ductile nature of these Mg2C phases. In addition, electronic structure calculations suggest that the I41/Amd phase is semimetallic and the other three new phases are all metallic, which is different from the previously proposed magnesium carbides. Meanwhile, the calculated electronic density maps reveal that strong ionic bonding exists between the Mg and C atoms.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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