Development of an interatomic potential for phosphorus impurities in alpha-iron

M I  Mendelev; D J  Srolovitz; S  Han; A V  Barashev; Graeme Ackland

doi:10.1088/0953-8984/16/27/003

Development of an interatomic potential for phosphorus impurities in alpha-iron

M I Mendelev, D J Srolovitz, S Han, A V Barashev, Graeme Ackland

School of Physics and Astronomy

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

Abstract

We present the derivation of an interatomic potential for the iron-phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

Original language	English
Pages (from-to)	S2629-S2642
Number of pages	14
Journal	Journal of Physics: Condensed Matter
Volume	16
Issue number	27
DOIs	https://doi.org/10.1088/0953-8984/16/27/003
Publication status	Published - 14 Jul 2004

Keywords / Materials (for Non-textual outputs)

TRANSITION-METALS
GRAIN-BOUNDARY
COMPUTER-SIMULATION
EMBRITTLEMENT
SEGREGATION
IRRADIATION
RELAXATION
MODEL
COHESION
DEFECTS

Access to Document

10.1088/0953-8984/16/27/003

Cite this

@article{e15a012325ff4e109cc80caf243731b6,

title = "Development of an interatomic potential for phosphorus impurities in alpha-iron",

abstract = "We present the derivation of an interatomic potential for the iron-phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.",

keywords = "TRANSITION-METALS, GRAIN-BOUNDARY, COMPUTER-SIMULATION, EMBRITTLEMENT, SEGREGATION, IRRADIATION, RELAXATION, MODEL, COHESION, DEFECTS",

author = "Mendelev, \{M I\} and Srolovitz, \{D J\} and S Han and Barashev, \{A V\} and Graeme Ackland",

year = "2004",

month = jul,

day = "14",

doi = "10.1088/0953-8984/16/27/003",

language = "English",

volume = "16",

pages = "S2629--S2642",

journal = "Journal of Physics: Condensed Matter",

issn = "0953-8984",

publisher = "IOP Publishing",

number = "27",

}

TY - JOUR

T1 - Development of an interatomic potential for phosphorus impurities in alpha-iron

AU - Mendelev, M I

AU - Srolovitz, D J

AU - Han, S

AU - Barashev, A V

AU - Ackland, Graeme

PY - 2004/7/14

Y1 - 2004/7/14

N2 - We present the derivation of an interatomic potential for the iron-phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

AB - We present the derivation of an interatomic potential for the iron-phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

KW - TRANSITION-METALS

KW - GRAIN-BOUNDARY

KW - COMPUTER-SIMULATION

KW - EMBRITTLEMENT

KW - SEGREGATION

KW - IRRADIATION

KW - RELAXATION

KW - MODEL

KW - COHESION

KW - DEFECTS

U2 - 10.1088/0953-8984/16/27/003

DO - 10.1088/0953-8984/16/27/003

M3 - Article

SN - 0953-8984

VL - 16

SP - S2629-S2642

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

IS - 27

ER -

Development of an interatomic potential for phosphorus impurities in alpha-iron

Abstract

Keywords / Materials (for Non-textual outputs)

Access to Document

Fingerprint

Cite this