Phase stability of the nanolaminates V2Ga2C and (Mo1−xVx)2Ga2C from first-principles calculations
Literature Information
A. Thore, M. Dahlqvist, J. Rosen
We here use first-principles calculations to investigate the phase stability of the hypothetical laminated material V2Ga2C and the related alloy (Mo1−xVx)2Ga2C, the latter for a potential parent material for synthesis of (Mo1−xVx)2C, a new two-dimensional material in the family of so called MXenes. We predict that V2Ga2C is thermodynamically stable with respect to all identified competing phases in the ternary V–Ga–C phase diagram. We further calculate the stability of ordered and disordered configurations of Mo and V in (Mo1−xVx)2Ga2C and predict that ordered (Mo1−xVx)2Ga2C for x ≤ 0.25 is stable, with an order–disorder transition temperature of ∼1000 K. Furthermore, (Mo1−xVx)2Ga2C for x = 0.5 and x ≥ 0.75 is suggested to be stable, but only for disordered Mo–V configurations, and only at elevated temperatures. We have also investigated the electronic and elastic properties of V2Ga2C; the calculated bulk, shear, and Young's modulus are 141, 94, and 230 GPa, respectively.
Related Literature
The vibrational CD spectra of propylene oxide in liquid xenon: a proof-of-principle CryoVCD study that challenges theory
Nora M. Kreienborg, Julien Bloino, Tobias Osowski, Corina H. Pollok, Christian Merten
DOI: 10.1039/C9CP00537D
Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers
Karen J. Edler, Stephen C. Parker
DOI: 10.1039/C9CP00203K
Deuterium isotope effect in fluorescence of gaseous oxazine dyes
Matthew Kusinski, Rebecca A. Jockusch
DOI: 10.1039/C8CP05731A
Prediction of intrinsic two dimensional ferromagnetism realized quantum anomalous Hall effect
DOI: 10.1039/C8CP07781A
Role of direct and inverted undoped spiro-OMeTAD–perovskite architectures in determining solar cells performances: an investigation via electrical impedance spectroscopy
Marianna Ambrico, Paolo F. Ambrico, Luisa De Marco, Rosabianca Iacobellis, Arianna D’Abramo, Teresa Ligonzo
DOI: 10.1039/C9CP00564A
Temperature dependence of the cooperative out-of-equilibrium elastic switching in a spin-crossover material
Roman Bertoni, Eric Collet, Hervé Cailleau, Marie-Laure Boillot, Antoine Tissot, Jérôme Laisney, Cristian Enachescu, Maciej Lorenc
DOI: 10.1039/C8CP07074A
How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases
Fangjia Fu, Kang Liao, Jing Ma, Zheng Cheng, Dong Zheng, Liuzhou Gao, Chungen Liu, Shuhua Li, Wei Li
DOI: 10.1039/C8CP06152A
Novel superconducting structures of BH2 under high pressure
Wen-Hua Yang, Shan-Dong Li, Xu-Yan Xue, Qing-Jun Zang, K. M. Ho, C. Z. Wang
DOI: 10.1039/C9CP00310J
Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
Jens Antony, Stefan Grimme, Anouk M. Rijs
DOI: 10.1039/C8CP04480E
Vacancy induced formation of nanoporous silicon, carbon and silicon carbide
G. Opletal, B. Sun, T. C. Petersen, S. P. Russo, A. S. Barnard
DOI: 10.1039/C8CP06649C
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
Source Journal
Physical Chemistry Chemical Physics

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.










![N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure](https://static.chemtradehub.com/structs/109/109032-22-6-7c88.webp)
phosphoryl}methyl 4-methylbenzenesulfonate structure {[3-(Hexadecyloxy)propoxy](hydroxy)phosphoryl}methyl 4-methylbenzenesulfonate structure](https://static.chemtradehub.com/structs/864/864068-45-1-ba7c.webp)


