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| 1 | Local-environment dependence of stacking fault energies in concentrated solid-solution alloys显示文摘Concentrated solid-solution alloys(CSAs)based on 3d transition metals have demonstrated extraordinary mechanical properties and radiation resistance associated with their low stacking fault energies(SFEs).Owing to the intrinsic disorder,SFEs in CSAs exhibit distributions depending on local atomic configurations.In this work,the distribution of SFEs in equiatomic CSAs of NiCo,NiFe,and NiCoCr are investigated based on empirical potential and first-principles calculations.We show that the calculated distribution of SFEs in chemically disordered CSAs depends on the stacking fault area using empirical potential calculations.Based on electronic structure calculations,we find that local variations of SFEs in CSAs correlate with the charge density redistribution in the stacking fault region.We further propose a bond breaking and forming model to understand and predict the SFEs in CSAs based on the local structure alone.It is shown that the perturbation induced by a stacking fault is localized in the first-nearest planes for NiCo,but extends up to the third nearest planes for NiFe and NiCoCr because of partially filled d electrons in Fe and Cr. | Shijun Zhao Yuri Osetsky G.Malcolm Stocks Yanwen Zhang | 2019 | npj Computational Materials2019，，1： | 2 |
| 2 | Strengthening of tungsten by coherent rhenium precipitates formed during low fluence irradiation显示文摘Experimental data show that the accumulation of rhenium and osmium from transmutation reactions severely affect the microstructural evolution and property degradation of tungsten-based materials under neutron irradiation.Theory and modeling have confirmed that Re atom transport in W is by irradiation-produced migrating self-interstitial atoms.With this diffusion mode in operation,a specific microstructure evolution is realized when at relatively low neutron fluence the Re-rich precipitates are formed,while the void and interstitial loop population development is suppressed,affecting the mechanical properties.This research shows the effect of small coherent Re-rich precipitates on the dislocation glide under stress,investigated using the molecular dynamics approach with empirical interatomic potentials.The results are compared with an earlier simulation of void hardening in W.It is demonstrated that small coherent Re-rich precipitates of less than 6 nm diameter represent relatively weak obstacles for moving edge dislocations.The implication of these results on the interpretation of experimental results is discussed. | Yuri Osetsky | 2022 | Tungsten2022，4，1： | 1 |
| 3 | Atomistic study of diffusional mass transport in metals显示文摘 | OSETSKY Y N BACON D J SERRA A | | 0，，1： | 1 |
| 4 | Magnetic interactions influence the properties of helium defects in iron显示文摘 | SELETSKAIA T OSETSKY Y STOLLER R E | 2005 | Phys Rev Lett2005，94，04： | 1 |
| 5 | An atomic-level model for studying the dynamics of edge dislocations in metals显示文摘 | Osetsky Y N Bacon D J | 2003 | Model Simul Mater Sci Eng2003，11，4： | 1 |
| 6 | Atomic-scale computer simulation of primary irradiation damage effects in metals显示文摘 | D.J. Bacon F. Gao Yu.N. Osetsky | 1999 | Journal of Computer - Aided Materials Design (-)1999，，2： | 1 |
| 7 | Molecular dynamics study of influence of vacancy types defects on thermal conductivity of 13-SiC显示文摘 | Samolyuk GD Golubov SI Osetsky YN Stoller RE | 2011 | Journal of Nuclear Materials2011，418，： | 1 |
| 8 | Atomic-level dislocation dynamics in irradiated metals 显示文摘 | OSETSKY Y N BACON D J | 2012 | Comprehensive Nuclear Materials2012，1，： | 1 |
| 9 | Modelling atomic scale radiation damage processes and effects in metals 显示文摘 | Bacon D J Osetsky Yu N | 2002 | Int Mater Rev2002，47，5： | 1 |
| 10 | Mobility of interstitial clusters in alpha-zirconium 显示文摘 | Diego N D Osetsky Y N Bacon D J | 2002 | Metall Mater Trans A2002，33，： | 1 |
| 11 | An atomic-level model for studying the dynamics of edge dislocations in metals显示文摘 | Osetsky Yu N Bacon D J | 2003 | Modelling and simulation in materials science and engineering2003，11，： | 1 |
| 12 | Voids and precipitates strengthening in α-iron: What can we learn from atomic-level modelling显示文摘 | Osetsky Yu N Bacon D J | 2003 | Journal of Nuclear Materials2003，323，： | 1 |
| 13 | Nuclear Matenals显示文摘 | Golubov S I Serra A Osetsky Y N | 2000 | 277:1132000，277，： | 1 |
| 14 | Calculation of helium defect clustering properties in iron using a multi-scale approach 显示文摘 | SELETSKAIA T OSETSKY Y STOLLER R | 2006 | Journal of Nuclear Materials2006，351，13： | 1 |
| 15 | Magnetic interactions influence the properties of helium defects in iron显示文摘 | SELETSKAIA T OSETSKY Y STOLLER R E STOCKS G M | 2005 | Physical Review Letters2005，94，04： | 1 |
| 16 | Magnetic interactions influence the properties of helium defects in iron显示文摘 | SELETSKAIA T OSETSKY Y STOLLER R E | 2005 | Physical Review Letters2005，94，04： | 1 |
| 17 | Firstprinciples theory of the energetic of He defects in bcc transition metals显示文摘 | SSELETSKAIA T OSETSKY Y STOLLER R E | 2008 | Physical Review B2008，78，13： | 1 |
| 18 | Tunable chemical complexity to control atomic diffusion in alloys显示文摘In this paper we report a new fundamental understanding of chemically-biased diffusion in Ni–Fe random alloys that is tuned/controlled by the intrinsic quantifiable chemical complexity.Development of radiation-tolerant alloys has been a long-standing challenge.Here we show how intrinsic chemical complexity can be utilized to guide the atomic diffusion and suppress radiation damage.The influence of chemical complexity is shown by the example of interstitial atom(IA)diffusion that is the most important defect in radiation effects.We useμs-scale molecular dynamics to reveal sluggish diffusion and percolation of IAs in concentrated Ni–Fe alloys.We develop a mean field diffusion model to take into account the effect of migrating defect energy properties on diffusion percolation,which is verified by a new kinetic Monte Carlo approach addressing detailed processes.We demonstrate that the local variations in the ground state energy of IA configurations in alloys,reflecting the chemical difference between alloying components,drives the percolation effects for atomic diffusion.Percolation,chemically-biased and sluggish diffusion are phenomena that are directly related to the chemical complexity intrinsically to multicomponent alloys. | Yuri Osetsky Alexander V.Barashev Laurent K.Béland Zhongwen Yao Keyvan Ferasat Yanwen Zhang | 2020 | npj Computational Materials2020，，1： | 0 |
| 19 | Atomistic material behavior at extreme pressures显示文摘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 o2Å.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. | Laurent Karim Béland Yuri N Osetsky Roger E Stoller | 2016 | npj Computational Materials2016，，1： | 0 |
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