Interatomic potential to study plastic deformation in tungsten-rhenium alloys

被引：50

作者：

Bonny, G. ^{[1
]}

Bakaev, A. ^{[1
]}

Terentyev, D. ^{[1
]}

Mastrikov, Yu. A. ^{[2
]}

机构：

[1] Nucl Mat Sci Inst, SCK CEN, Boeretang 200, B-2400 Mol, Belgium

[2] Univ Latvia, Inst Solid State Phys, Kengaraga Str 8, Riga, Latvia

来源：

JOURNAL OF APPLIED PHYSICS | 2017年 / 121卷 / 16期

关键词：

AB-INITIO CALCULATIONS; SCREW DISLOCATIONS; MOLECULAR-DYNAMICS; CORE STRUCTURE; DEFECTS; FE; 1ST-PRINCIPLES; TEMPERATURE; HYDROGEN; PHASE;

D O I：

10.1063/1.4982361

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (r-and v-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700-1500 K). As a conclusion, the presented potential provides an excellent tool to study plasticity in W-Re alloys at the atomic level. Published by AIP Publishing.

引用

页数：13

共 56 条

[1] Ab initio calculations about intrinsic point defects and He in W [J].

Becquart, C. S. ;

Domain, C. .

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2007, 255 (01) :23-26

[2] Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model [J].

Becquart, C. S. ;

Domain, C. ;

Sarkar, U. ;

DeBacker, A. ;

Hou, M. .

JOURNAL OF NUCLEAR MATERIALS, 2010, 403 (1-3) :75-88

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] Elastic properties of the sigma W-Re phase: A first principles investigation [J].

Bonny, G. ;

Bakaev, A. ;

Terentyev, D. ;

Mastrikov, Yu. A. .

SCRIPTA MATERIALIA, 2017, 128 :45-48

[5] On the binding of nanometric hydrogen-helium clusters in tungsten [J].

Bonny, G. ;

Grigorev, P. ;

Terentyev, D. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2014, 26 (48)

[6] Many-body central force potentials for tungsten [J].

Bonny, G. ;

Terentyev, D. ;

Bakaev, A. ;

Grigorev, P. ;

Van Neck, D. .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2014, 22 (05)

[7] Determination of the phase diagram from interatomic potentials: The iron-chromium case [J].

Bonny, G. ;

Pasianot, R. C. ;

Zhurkin, E. E. ;

Hou, M. .

COMPUTATIONAL MATERIALS SCIENCE, 2011, 50 (07) :2216-2220

[8] Gauge transformations to combine multi-component many-body interatomic potentials [J].

Bonny, G. ;

Pasianot, R. C. .

PHILOSOPHICAL MAGAZINE LETTERS, 2010, 90 (08) :559-563

[9] Fitting interatomic potentials consistent with thermodynamics: Fe, Cu, Ni and their alloys [J].

Bonny, G. ;

Pasianot, R. C. ;

Malerba, L. .

PHILOSOPHICAL MAGAZINE, 2009, 89 (34-36) :3451-3464

[10] Interatomic potentials for alloys: Fitting concentration dependent properties [J].

Bonny, G. ;

Pasianot, R. C. ;

Malerba, L. .

PHILOSOPHICAL MAGAZINE, 2009, 89 (08) :711-725

← 1 2 3 4 5 6 →