Molecular dynamics and Metropolis Monte Carlo studies with embedded-atom-method potentials in Fe-Cr alloys

Lorenzo Malerba; Giovanni Bonny; Dmitry Terentyev; Evgeni Zhurkin; Marc Hou; Katharina Vörtler; Kai Nordlund; Christophe Domain; Emma Del Rio; Nicolas Castin

Molecular dynamics and Metropolis Monte Carlo studies with embedded-atom-method potentials in Fe-Cr alloys

Lorenzo Malerba, Giovanni Bonny, Dmitry Terentyev, Evgeni Zhurkin, Marc Hou, Katharina Vörtler, Kai Nordlund, Christophe Domain, Emma Del Rio, Nicolas Castin

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Abstract

This report includes and reviews all work performed within WP4 in Getmat, using atomic-level computer simulations with embedded-atom-method (EAM) type interatomic potentials (namely using molecular dynamics and Metropolis Monte Carlo techniques) to address the following fundamental questions concerning Fe-Cr alloys: 1. Is the primary damage produced in displacement cascades influenced by the Cr content? If so, how? 2. Does Cr change the stability of radiation-produced defects? 3. Is the diffusivity of cascade-produced defects changed by Cr content? 4. How do Cr atoms redistribute under irradiation inside the material under the action of thermodynamic driving forces and radiation-defect fluxes? 5. Does Cr influence the glide of dislocations? If so, how? 6. Does Cr influence the interaction between dislocations and radiation-produced defects? The answers that can be given so far to these questions are contained in the report.

Original language	English
Publisher	SCK CEN
Number of pages	58
Volume	1
Edition	0
State	Published - Oct 2011

Publication series

Name	SCK•CEN Reports
Publisher	Studiecentrum voor Kernenergie
No.	BLG-1081

Access to Document

BLG-1081.pdfFinal published version, 2.21 MBLicense: Other

Cite this

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title = "Molecular dynamics and Metropolis Monte Carlo studies with embedded-atom-method potentials in Fe-Cr alloys",

abstract = "This report includes and reviews all work performed within WP4 in Getmat, using atomic-level computer simulations with embedded-atom-method (EAM) type interatomic potentials (namely using molecular dynamics and Metropolis Monte Carlo techniques) to address the following fundamental questions concerning Fe-Cr alloys: 1. Is the primary damage produced in displacement cascades influenced by the Cr content? If so, how? 2. Does Cr change the stability of radiation-produced defects? 3. Is the diffusivity of cascade-produced defects changed by Cr content? 4. How do Cr atoms redistribute under irradiation inside the material under the action of thermodynamic driving forces and radiation-defect fluxes? 5. Does Cr influence the glide of dislocations? If so, how? 6. Does Cr influence the interaction between dislocations and radiation-produced defects? The answers that can be given so far to these questions are contained in the report.",

keywords = "Atomistic simulation, Fe-Cr alloys",

author = "Lorenzo Malerba and Giovanni Bonny and Dmitry Terentyev and Evgeni Zhurkin and Marc Hou and Katharina V{\"o}rtler and Kai Nordlund and Christophe Domain and {Del Rio}, Emma and Nicolas Castin",

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AU - Malerba, Lorenzo

AU - Bonny, Giovanni

AU - Terentyev, Dmitry

AU - Zhurkin, Evgeni

AU - Hou, Marc

AU - Vörtler, Katharina

AU - Nordlund, Kai

AU - Domain, Christophe

AU - Del Rio, Emma

A2 - Castin, Nicolas

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N2 - This report includes and reviews all work performed within WP4 in Getmat, using atomic-level computer simulations with embedded-atom-method (EAM) type interatomic potentials (namely using molecular dynamics and Metropolis Monte Carlo techniques) to address the following fundamental questions concerning Fe-Cr alloys: 1. Is the primary damage produced in displacement cascades influenced by the Cr content? If so, how? 2. Does Cr change the stability of radiation-produced defects? 3. Is the diffusivity of cascade-produced defects changed by Cr content? 4. How do Cr atoms redistribute under irradiation inside the material under the action of thermodynamic driving forces and radiation-defect fluxes? 5. Does Cr influence the glide of dislocations? If so, how? 6. Does Cr influence the interaction between dislocations and radiation-produced defects? The answers that can be given so far to these questions are contained in the report.

AB - This report includes and reviews all work performed within WP4 in Getmat, using atomic-level computer simulations with embedded-atom-method (EAM) type interatomic potentials (namely using molecular dynamics and Metropolis Monte Carlo techniques) to address the following fundamental questions concerning Fe-Cr alloys: 1. Is the primary damage produced in displacement cascades influenced by the Cr content? If so, how? 2. Does Cr change the stability of radiation-produced defects? 3. Is the diffusivity of cascade-produced defects changed by Cr content? 4. How do Cr atoms redistribute under irradiation inside the material under the action of thermodynamic driving forces and radiation-defect fluxes? 5. Does Cr influence the glide of dislocations? If so, how? 6. Does Cr influence the interaction between dislocations and radiation-produced defects? The answers that can be given so far to these questions are contained in the report.

KW - Atomistic simulation

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