Bonding and classification of nanolayered ternaray carbides

  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},
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… 

Figures from this paper

Theoretical investigation of the bonding and solubility in Nb2−xWxAlC

We have performed theoretical studies of the solubility within Nb2−xWxAlC by means of ab initio total energy calculations. If x is increased from 0 to 2 the bulk modulus can be increased by as much

Ab initio study of the chemical bonding and mechanical properties of Li2SiZn

Using ab initio calculations, we have investigated the chemical bonding and elastic properties of Li2SiZn (space groups P63∕mmc and P3¯m1). Both structures have been observed experimentally. These

Steric effect on the M site of nanolaminate compounds M2SnC (M = Ti, Zr, Hf and Nb)

Calculations based on an all electron ab initio full-potential linearized augmented plane-wave method using the generalized gradient approximation within the density functional theory to determine the structures of Ti(2)SnC, Zr( 2) SnC, Hf(2]SnC and Nb(2), show that there exists a steric effect on the M site.

Theoretical study of physical properties and oxygen incorporation effect in nanolaminated ternary carbides 211-MAX phases

Abstract: In this chapter, we employ ab initio approaches to review some important physical properties of nanolaminated ternary carbides MAX phases. We firstly use an all electron full-potential

Electronic structure and elastic properties of Yn+1Co3n+5B2n ()

  • D. MusicJ. Schneider
  • Materials Science
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2006
On the basis of the similarity in electronic structure and elasticity data, it is reasonable to assume that the Y(n+1)Co(3n+5)B(2n) compounds investigated here may exhibit similar properties to the so-called MAX phases.

Comparative study of predicted MAX phase Hf2AlN with recently synthesized Hf2AlC: a first principle calculations

The physical properties including thermodynamic and optical properties, electronic charge density, Fermi surface, Mulliken bond overlap population and Vickers hardness of newly synthesized MAX phase

A Tungsten-Based Nanolaminated Ternary Carbide: (W,Ti)4C4- x.

A tungsten-based nanolaminated ternary phase, (W,Ti)4C4- x, synthesized by an Al-catalyzed reaction of W, Ti, and C powders at 1600 °C for 4 h, under flowing argon is reported.



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

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

Elastic and electronic properties of select M2AX phases

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)

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.

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

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

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

  • KresseHafner
  • Physics, Chemistry
    Physical 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.