Population analysis solution to hardness enhancement in TiC xN 1-x

H. T. Chen; M. F. Yan

doi:10.1016/j.physb.2011.11.059

Population analysis solution to hardness enhancement in TiC _xN _1-x

H. T. Chen
, M. F. Yan^*

^*Corresponding author for this work

Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

We investigated the hardness enhancement in titanium carbonitrides (TiC _xN _1-x) by the population analysis method based on first-principles calculations. Populations for bonds TiC and TiN in TiC _xN _1-x (0.25<x<0.75) are all positive. The enhanced hardness for titanium carbonitrides is well explained by overlap population analysis. Intrinsic hardness of TiC _xN _1-x has been calculated based on the obtained overlap populations. The calculated results are in good agreement with the available experimental data.

Original language	English
Pages (from-to)	1183-1185
Number of pages	3
Journal	Physica B: Condensed Matter
Volume	407
Issue number	8
DOIs	https://doi.org/10.1016/j.physb.2011.11.059
State	Published - 15 Apr 2012
Externally published	Yes

Keywords

First-principles calculations
Hardness
Population analysis
TiC N

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10.1016/j.physb.2011.11.059

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title = "Population analysis solution to hardness enhancement in TiC xN 1-x ",

abstract = "We investigated the hardness enhancement in titanium carbonitrides (TiC xN 1-x) by the population analysis method based on first-principles calculations. Populations for bonds TiC and TiN in TiC xN 1-x (0.25xN 1-x has been calculated based on the obtained overlap populations. The calculated results are in good agreement with the available experimental data.",

keywords = "First-principles calculations, Hardness, Population analysis, TiC N",

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AU - Chen, H. T.

AU - Yan, M. F.

PY - 2012/4/15

Y1 - 2012/4/15

N2 - We investigated the hardness enhancement in titanium carbonitrides (TiC xN 1-x) by the population analysis method based on first-principles calculations. Populations for bonds TiC and TiN in TiC xN 1-x (0.25xN 1-x has been calculated based on the obtained overlap populations. The calculated results are in good agreement with the available experimental data.

AB - We investigated the hardness enhancement in titanium carbonitrides (TiC xN 1-x) by the population analysis method based on first-principles calculations. Populations for bonds TiC and TiN in TiC xN 1-x (0.25xN 1-x has been calculated based on the obtained overlap populations. The calculated results are in good agreement with the available experimental data.

KW - First-principles calculations

KW - Hardness

KW - Population analysis

KW - TiC N

UR - https://www.scopus.com/pages/publications/84862818304

U2 - 10.1016/j.physb.2011.11.059

DO - 10.1016/j.physb.2011.11.059

M3 - 文章

AN - SCOPUS:84862818304

SN - 0921-4526

VL - 407

SP - 1183

EP - 1185

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 8

ER -

Population analysis solution to hardness enhancement in TiC _xN _1-x

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Keywords

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