# Bonding and classification of nanolayered ternaray carbides

@article{Sun2004BondingAC, title={Bonding and classification of nanolayered ternaray carbides}, author={Zhimei Sun and Denis Music and Rajeev Ahuja and Saying Li and Jochen M. Schneider}, journal={Physical Review}, year={2004}, pages={092102} }

This thesis presents a theoretical study of bulk materials using ab initio methods based on the density functional theory (DFT).Crystallographic structural phase transformations and phase stability for 5f-dioxides, ABO3 perovskites, and ABO4 compounds have been extensively studied. Different approaches such as static total energy calculations, elastic stability and dynamical stability (phonon calculations) criteria have been used to determine the phase stability. As a special case, the lattice…

## 179 Citations

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## References

SHOWING 1-10 OF 29 REFERENCES

### Transition metals and their carbides and nitrides: Trends in electronic and structural properties

- Physics
- 1999

A study of the structural and electronic properties of selected transition metals and their carbides and nitrides is presented. We focus on assessing trends of possible importance for understanding…

### Ab initio calculations and experimental determination of the structure of Cr2AlC

- Physics, Materials Science
- 2004

### Elastic and electronic properties of select M2AX phases

- Materials Science
- 2004

In this letter we report on the low-temperature specific heat of several M2AX phases: Ti2AlC, V2AlC, V2AsC, Nb2SnC, Ti2AlN, Hf2InC, Nb2AlC, and Cr2AlC. The Debye temperatures are quite high. The…

### Theoretical investigation of the solubility in(MxM2−x′)AlC(MandM′=Ti,V,Cr)

- Materials Science
- 2003

We have performed theoretical studies of the solubility within (M x M' 2 - x )AlC, where M and M'=Ti, V, and Cr by means of ab initio total energy calculations. The theoretical values of equilibrium…

### Stability of the wurtzite-type structure under high pressure: GaN and InN.

- Materials SciencePhysical review. B, Condensed matter
- 1994

High-pressure in situ x-ray-diffraction studies on GaN and InN have been carried out using an imaging-plate technique and a diamond-anvil cell and the trend in the transition pressures of the III-V nitrides is discussed in terms of various ionicity scales.

### Thermal and electrical properties of Nb2AlC, (Ti, Nb)2AlC and Ti2AlC

- Materials Science
- 2002

The heat capacities, thermal-expansion coefficients, thermal and electrical conductivities of Nb2AlC (actual Nb:Al:C mole fractions: 0.525±0.005, 0.240±0.002, and 0.235±0.005, respectively), Ti2AlC…

### Fabrication and electrical and thermal properties of Ti2InC, Hf2InC and (Ti,Hf)2InC

- Materials Science
- 2002

### Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

- Physics, ChemistryPhysical review. B, Condensed matter
- 1994

The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.

### Synthesis and characterization of Hf2PbC, Zr2PbC and M2SnC (M=Ti, Hf, Nb or Zr)

- Materials Science
- 2000