An Ab Initio Study of the Energies of Coherent Interfaces Formed between bcc Iron and Carbides or Nitrides of Transition Metals

Woo Sang Jung; Soon Hyo Chung; Heon Phil Ha; Ji Young Byun

doi:10.4028/www.scientific.net/SSP.124-126.1625

Paper Titles

Impact and Indentation Resistance of Superhard AlCrN Thin Films
p.1609

Shielding Effectiveness Simulation of Brass-Iron Sandwich Films
p.1613

The Effects of Si and Deformation on the Phase Transformation in Dual Phase Steels
p.1617

Characteristics of 2.45GHz Microwave Plasma by Langmuir Probe Measurements
p.1621

An Ab Initio Study of the Energies of Coherent Interfaces Formed between bcc Iron and Carbides or Nitrides of Transition Metals
p.1625

Competing Ion Effect of Stabilization by Cr(III) & Cr(VI) in Ettringite Crystal Structure
p.1629

Microscratch Analysis and Interfacial Toughness of Catalyst Coating on Electrolyte Polymer in Micro Fuel Cells
p.1633

A Method for the Evaluation of Heat Transfer Coefficient by Optimization Algorithm
p.1637

Characterization of Anisotropic and Irregularly-Shaped Materials by High-Sensitive Thermal Conductivity Measurements
p.1641

HomeSolid State PhenomenaSolid State Phenomena Vols. 124-126An Ab Initio Study of the Energies of Coherent...

An Ab Initio Study of the Energies of Coherent Interfaces Formed between bcc Iron and Carbides or Nitrides of Transition Metals

Abstract:

An ab initio study was carried out on interface energies at coherent interfaces between bcc Fe and MXs (NaCl structure, M = Ti, Zr, Hf, V, Nb, Ta, X=C, N). The interface energies have positive values for carbides and nitrides of group IVB metals (Ti, Zr, Hf), while they have negative values for carbides and nitrides of group VB metals (V, Nb, Ta). Influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond (DLP/NNBB) model. It was found that the dependence of interface energy on the type of carbides and nitrides was closely related to changes of the bond energies between Fe, M and X(=C, N) atoms before and after formation of the interfaces Fe/MX.