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

被引：596

作者：

Ackland, GJ

Mendelev, MI

Srolovitz, DJ

Han, S

Barashev, AV

机构：

[1] Univ Edinburgh, Sch Phys, Edinburgh EH9 3JZ, Midlothian, Scotland

[2] Princeton Univ, Princeton Mat Inst, Princeton, NJ 08544 USA

[3] Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea

[4] Univ Liverpool, Dept Engn, Liverpool L69 3GH, Merseyside, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2004年 / 16卷 / 27期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1088/0953-8984/16/27/003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页码：S2629 / S2642

页数：14

共 37 条

[1] SIMPLE N-BODY POTENTIALS FOR THE NOBLE-METALS AND NICKEL [J].

ACKLAND, GJ ;

TICHY, G ;

VITEK, V ;

FINNIS, MW .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1987, 56 (06) :735-756

[2] Computer simulation of point defect properties in dilute Fe-Cu alloy using a many-body interatomic potential [J].

Ackland, GJ ;

Bacon, DJ ;

Calder, AF ;

Harry, T .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1997, 75 (03) :713-732

[3] AN IMPROVED N-BODY SEMIEMPIRICAL MODEL FOR BODY-CENTERED CUBIC TRANSITION-METALS [J].

ACKLAND, GJ ;

THETFORD, R .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1987, 56 (01) :15-30

[4] Calculation of free energies from ab initio calculation [J].

Ackland, GJ .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2975-3000

[5] VALIDITY OF THE 2ND MOMENT TIGHT-BINDING MODEL [J].

ACKLAND, GJ ;

FINNIS, MW ;

VITEK, V .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1988, 18 (08) :L153-L157

[6] Segregation of phosphorus atoms to grain boundaries in ferritic steels under neutron irradiation [J].

Barashev, AV .

PHILOSOPHICAL MAGAZINE LETTERS, 2002, 82 (06) :323-332

[7] Solute segregation in dilute bcc alloys under irradiation [J].

Barbu, A ;

Lidiard, AB .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1996, 74 (03) :709-722

[8] COMPETITIVE SEGREGATION OF SI AND P ON FE96.5SI3.5(100) AND FE96.5SI3.5(110) [J].

BIEDERMANN, A ;

SCHMID, M ;

REICHL, BM ;

VARGA, P .

FRESENIUS JOURNAL OF ANALYTICAL CHEMISTRY, 1995, 353 (3-4) :259-262

[9] REFINED UNIVERSAL POTENTIALS IN ATOMIC-COLLISIONS [J].

BIERSACK, JP ;

ZIEGLER, JF .

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH, 1982, 194 (1-3) :93-100

[10] STRUCTURE OF TWIN BOUNDARIES IN BODY CENTERED CUBIC METALS [J].

BRISTOWE, PD ;

CROCKER, AG ;

NORGETT, MJ .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1974, 4 (11) :1859-1864

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