Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy

Bonny, G.; Castin, N.; Terentyev, D.

doi:10.1088/0965-0393/21/8/085004

Cited by 252 publications

(149 citation statements)

References 48 publications

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“…Although current modeling techniques are probably adequate to identify general features of these high-energy phenomena, our analysis indicates that the force fields used to compute short-range interactions require more physically based constraints to generate quantitatively accurate simulation results. It is also important to note that the two Ni potentials showcased in this study 17,18 have very similar equilibrium properties, but nonetheless exhibit different number of stable defects. Likewise, both Ni potentials and their respective alloys (Mishin's Ni-NiCo 18,19 and Bonny's Ni-NiFe 17 ) have largely similar interstitial formation energies and displacement energy thresholds.…”

Section: Discussionmentioning

confidence: 57%

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Atomistic material behavior at extreme pressures

2016

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Computer simulations are routinely performed to model the response of materials to extreme environments, such as neutron (or ion) irradiation. The latter involves high-energy collisions from which a recoiling atom creates a so-called atomic displacement cascade. These cascades involve coordinated motion of atoms in the form of supersonic shockwaves. These shockwaves are characterized by local atomic pressures 415 GPa and interatomic distances o 2 Å. Similar pressures and interatomic distances are observed in other extreme environment, including short-pulse laser ablation, high-impact ballistic collisions and diamond anvil cells. Displacement cascade simulations using four different force fields, with initial kinetic energies ranging from 1 to 40 keV, show that there is a direct relationship between these high-pressure states and stable defect production. An important shortcoming in the modeling of interatomic interactions at these short distances, which in turn determines final defect production, is brought to light. INTRODUCTIONAs scientific computing becomes evermore ubiquitous, it is common practice to simulate the effect of extreme environments on materials using molecular dynamics (MD). The ability to capture a material's response atom by atom has helped understand and complement experiments. For example, thanks to MD, the thermodynamic processes that control the production of nanoparticules after pulsed laser irradiation are relatively well understood. 1 Notably, such computational results explain the Newton rings observed in experiments. 2,3 MD also led to a better understanding of the nature of the destructive shockwaves that follow high-energy impact 4-6 and the behavior of materials at high pressure in diamond anvil cells. 7-9 It can predict many properties, such as the Hugoniot, dislocation densities after impact and fracture behavior. In the case of neutron and ion irradiation, MD can be used to predict the evolution of ballistic collisions that occur, and the nature of primary damage produced by the high-energy recoils. 10 It can also shed light on a plethora of mechanisms that take place as the kinetic energy of the recoil is dissipated: fractal replacement sequences, 11 supersonic shockwaves, 12 sonic waves, 12 the formation of liquid-like regions and their recrystallization or amorphization. 13 The aim of many MD studies is to describe the mechanisms and general trends, not to make precise predictions. However, as the scientific community moves towards materials by design and systematic computational characterization, increasingly precise and accurate models are required. In the case of atomistic modeling, methods that explicitly account for electronic structure, such as ab initio MD, are considered the gold standard. Unfortunately, their use has very serious limitations, given their high computational cost. In particular, the simulation of high-energy perturbations such as those involved in neutron or ion irradiation requires large simulation cells: a few hundred thousands of atoms at a minimum...

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Section: Discussionmentioning

confidence: 57%

“…A variable timestep was used to maintain accurate integration of the equations of atomic motion. Interatomic interactions were modeled using four force fields: two for Ni, 17,18 NiFe 17 and NiCo. 18,19 The number of displaced atoms was determined using a Wigner-Seitz cell analysis.…”

Section: Methodsmentioning

confidence: 99%

Atomistic material behavior at extreme pressures

2016

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“…Three EAM potentials for Ni-Fe interactions developed by Bonny et al [32][33][34]64 are examined with regard to the description of defect energetics in Ni-Fe solid-solution alloys. To distinguish different versions, we denote the corresponding potentials by the year they were developed, that is Bonny2009, 32 Bonny2011, 33 and Bonny2013.…”

Section: Comparison With Eam Potentials For Ni-fe Alloymentioning

confidence: 99%

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2

Zhao

Stocks

Zhang

2016

Phys. Chem. Chem. Phys.

169

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It has been shown that concentrated solid solution alloys possess unusual electronic, magnetic, transport, mechanical and radiation-resistant properties that are directly related to underlying chemical complexity. Because every atom experiences a different local atomic environment, the formation and migration energies of vacancies and interstitials in these alloys exhibit a distribution, rather than a single value as in a pure metal or dilute alloy. Using ab initio calculations based on density functional theory and special quasirandom structure, we have characterized the distribution of defect formation energy and migration barrier in four Ni-based solid-solution alloys: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 , and Ni 0.8 Cr 0.2. As defect formation energies in finite-size models depend sensitively on the elemental chemical potential, we have developed a computationally efficient method for determining it which takes into account the global composition and the local short-range order. In addition we have compared the results of our ab initio calculations to those obtained from available embedded atom method (EAM) potentials. Our results indicate that the defect formation and migration energies are closely related to the specific atomic size in the structure, which further determines the elemental diffusion properties. Different EAM potentials yield different features of defect energetics in concentrated alloys, pointing to the need for additional potential development efforts in order to allow spatial and temporal scale-up of defect and simulations, beyond those accessible to ab initio methods.2

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“…(see methods section in the Supplemental Material [21]). Moreover, interatomic potentials for the same alloy composition were readily available [22][23][24]. We investigated the radiation response in these materials in comparison to pure Ni, which has the same crystal structure.…”

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confidence: 99%

Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys

et al. 2016

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Recently a new class of metal alloys, of single-phase multicomponent composition at roughly equal atomic concentrations ("equiatomic"), have been shown to exhibit promising mechanical, magnetic, and corrosion resistance properties, in particular, at high temperatures. These features make them potential candidates for components of next-generation nuclear reactors and other high-radiation environments that will involve high temperatures combined with corrosive environments and extreme radiation exposure. In spite of a wide range of recent studies of many important properties of these alloys, their radiation tolerance at high doses remains unexplored. In this work, a combination of experimental and modeling efforts reveals a substantial reduction of damage accumulation under prolonged irradiation in single-phase NiFe and NiCoCr alloys compared to elemental Ni. This effect is explained by reduced dislocation mobility, which leads to slower growth of large dislocation structures. Moreover, there is no observable phase separation, ordering, or amorphization, pointing to a high phase stability of this class of alloys.

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Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy

Cited by 252 publications

References 48 publications

Atomistic material behavior at extreme pressures

Atomistic material behavior at extreme pressures

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2

Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys

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Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy

Cited by 252 publications

References 48 publications

Atomistic material behavior at extreme pressures

Atomistic material behavior at extreme pressures

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2and Ni0.8Cr0.2

Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys

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Product

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Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2