This paper reports that anomalous local order in liquid and glassy A1FeCe alloy has been detected by x-ray diffraction measurements. The addition of the element Ce has a great effect on this local structural order. Th...This paper reports that anomalous local order in liquid and glassy A1FeCe alloy has been detected by x-ray diffraction measurements. The addition of the element Ce has a great effect on this local structural order. The element Ce favours interpenetration of the icosahedra by sharing a common face and edges. It argues that frustration between this short-range order and the long-range crystalline order controls the glass-forming ability of these liquids. The obtained results suggest that a system having a stronger tendency to show local icosahedral order should be a better glass-former. This scenario also naturally explains the close relationship between the local icosahedral order in a liquid, glass-forming ability, and the nucleation barrier. Such topological local order has also been analysed directly using the reverse Monte Carlo method. It also estimated the fraction of local ordered and disordered structural units in a glassy AlFeCe alloy.展开更多
As indispensable components of superconducting circuit-based quantum computers,Josephson junctions determine how well superconducting qubits perform.Reverse Monte Carlo(RMC)can be used to recreate Josephson junction’...As indispensable components of superconducting circuit-based quantum computers,Josephson junctions determine how well superconducting qubits perform.Reverse Monte Carlo(RMC)can be used to recreate Josephson junction’s atomic structure based on experimental data,and the impact of the structure on junctions’properties can be investigated by combining different analysis techniques.In order to build a physical model of the atomic structure and then analyze the factors that affect its performance,this paper briefly reviews the development and evolution of the RMC algorithm.It also summarizes the modeling process and structural feature analysis of the Josephson junction in combination with different feature extraction techniques for electrical characterization devices.Additionally,the obstacles and potential directions of Josephson junction modeling,which serves as the theoretical foundation for the production of superconducting quantum devices at the atomic level,are discussed.展开更多
Unlike traditional silicate glasses,germanate glasses often feature non-monotonic variations in mate-rial properties(e.g.,elastic moduli and glass transition temperature)with varying chemical composition,temperature,a...Unlike traditional silicate glasses,germanate glasses often feature non-monotonic variations in mate-rial properties(e.g.,elastic moduli and glass transition temperature)with varying chemical composition,temperature,and pressure.However,the underlying atomic-scale structural origins remain poorly under-stood.This is because,in most oxide glasses,the structural changes are quantified through solid-state NMR spectroscopy,but unfortunately the only NMR active germanium isotope(73 Ge)has very unfavor-able NMR properties.Here,we circumvent this problem by using high-energy X-ray and neutron total scattering coupled with ab initio molecular dynamics simulations as input for Reverse Monte Carlo mod-eling.In detail,we study the structure and properties of two sodium germanate glasses(10Na2 O-90GeO2 and 20Na2 O-80GeO2)subjected to permanent densification through hot compression up to 2 GPa at the glass transition temperature.While density as well as Young’s and bulk modulus increase with pressure as expected,shear modulus first increases and then decreases slightly at higher pressures.The refined atomistic structure models suggest that the glasses feature a distribution of 4,5,and 6 coordinated Ge with a majority of 4 and 5 coordinated species.Only minor changes in the Ge-O coordination occur upon hot compression,but a notable transformation of edge-to corner-sharing Ge-polyhedra is found.This anomalous polyhedral packing causes a lower number of angular constraints upon higher pressure treatment,explaining the non-monotonic trend of shear modulus with pressure.We also find that the rings become smaller and less circular upon compression,contributing to the volumetric compaction.These findings may aid the future design of germanate glasses with tailored properties and the general understanding of structure-property relations in oxide glasses.展开更多
In this work, we present a feasible scheme based on framework of the sophisticated Voronoi tessellation method in order to evaluate what clusters should be preferred for building blocks in any given metallic glass, by...In this work, we present a feasible scheme based on framework of the sophisticated Voronoi tessellation method in order to evaluate what clusters should be preferred for building blocks in any given metallic glass, by analysing the fivefold-symmetry axes as well as the degree of structural regularity in various clusters. This scheme is well proved by a group of experiments and calculations, which may have broad implications for exploration of obtaining explicit and proper structural pictures, and understanding the structural origin of the unique properties and glass forming ability in these novel amorphous alloys.展开更多
Radiative heat flux at wall boundaries is important for its thermal design.Numerical methods based on structured grids are becoming trendy due to their simplicity and efficiency.Existing radiative transfer equation so...Radiative heat flux at wall boundaries is important for its thermal design.Numerical methods based on structured grids are becoming trendy due to their simplicity and efficiency.Existing radiative transfer equation solvers produce oscillating radiative heat flux at the irregular boundary if they are based on structured grids.Reverse Monte Carlo method and analytical discrete ordinates method are adopted to calculate the radiative heat flux at complex boundaries.The results show that the reverse Monte Carlo method can generate a smooth radiative heat flux profile and it is smoother with larger energy bundles.The results from the analytical discrete ordinates method show that the fluctuations are due to the ray effect.For the total or the mean radiative heat flux,the results from the analytical discrete ordinates method are very close to those from the reverse Monte Carlo method.展开更多
Understanding the atomic-scale structural dynamics that enable ultrahigh piezoelectric responses in lead-free piezoceramics remains a central challenge in materials science.Here,we employ in situ electric field pair d...Understanding the atomic-scale structural dynamics that enable ultrahigh piezoelectric responses in lead-free piezoceramics remains a central challenge in materials science.Here,we employ in situ electric field pair distribution function(PDF)analysis to elucidate the local structural origin of a KNN-based piezoceramic with a nominal composition of 0.964K_(0.5)Na_(0.5)Nb_(0.965)Sb_(0.035)O_(3)-0.03(Bi_(0.5)Na_(0.5))_(0.9)(Ga_(0.5)Li_(0.5))_(0.1)ZrO_(3)-0.006BiFeO_(3) that has an exceptional piezoelectricity coefficient(d_(33)>500 pC/N).Combined Rietveld refinement,PDF fitting,and reverse Monte Carlo simulations revealed the coexistence of long-range tetragonal and orthorhombic phases with local c-type monoclinic symmetry.In situ electric field PDF analyses indicated a reversible polarization rotation between the<001>PC and<110>PC directions via a monoclinic plane,with a critical switching field of approximately 0.4 kV/mm.These findings establish polarization rotation,rather than abrupt phase transitions,as the governing mechanism for the enhanced piezoresponse,providing a structural design principle for next-generation lead-free piezoelectrics.展开更多
In our study,the composition-dependent effects of atomic displacementsin Au-Cu-Ni-Pd-Pt basedalloys,comprising elements with large differences in atomic radii,are investigated at the atomic scale.Two alloys-the equimo...In our study,the composition-dependent effects of atomic displacementsin Au-Cu-Ni-Pd-Pt basedalloys,comprising elements with large differences in atomic radii,are investigated at the atomic scale.Two alloys-the equimolar AuCuNiPdPt and AuCuNiPd-have been characterized using multi-edge extended X-ray absorption fine structure(EXAFS)spectroscopy in conjunction with reverse Monte Carlo(RMC)simulations at room temperature.The statistically-averaged component-dependent pair distribution functions(PDFs),which represent the distribution of atoms around the assumed regular face-centered cubic(fcc)lattice positions,reveal a shift of their peaks to shorter distances and a pronounced asymmetry in atomic distribution only for atoms with small radi(Cu/Ni).The analysis demonstrates that small atoms(Cu/Ni)are significantly more displaced from the expected lattice positions as compared to large atoms(Au/Pt).Furthermore,there are indications of preferential next-neighbour bonding that changes depending on the alloy composition.The most pronounced changes in the PDFs were found solely for Pd.With this study,we provide a basis for a deeper understanding of the composition-dependent atomic arrangement in chemically complex solid solutions.展开更多
The huge atomic heterogeneity of high-entropy materials along with a possibility to unravel the behavior of individual components at the atomic scale suggests a great promise in designing new compositionally complex s...The huge atomic heterogeneity of high-entropy materials along with a possibility to unravel the behavior of individual components at the atomic scale suggests a great promise in designing new compositionally complex systems with the desired multifunctionality.Herein,we apply multi-edge X-ray absorption spectroscopy(extended X-ray absorption fine structure(EXAFS),Xray absorption near edge structure(XANES),and X-ray magnetic circular dichroism(XMCD))to probe the structural,electronic,and magnetic properties of all individual constituents in the single-phase face-centered cubic(fcc)-structured nanocrystalline thin film of Cr_(20)Mn_(26)Fe_(18)Co_(19)Ni_(17)(at.%)high-entropy alloy on the local scale.The local crystallographic ordering and componentdependent lattice displacements were explored within the reverse Monte Carlo approach applied to EXAFS spectra collected at the K absorption edges of several constituents at room temperature.A homogeneous short-range fcc atomic environment around the absorbers of each type with very similar statistically averaged interatomic distances(2.54-2.55Å)to their nearest-neighbors and enlarged structural relaxations of Cr atoms were revealed.XANES and XMCD spectra collected at the L2,3 absorption edges of all principal components at low temperature from the oxidized and in situ cleaned surfaces were used to probe the oxidation states,the changes in the electronic structure,and magnetic behavior of all constituents at the surface and in the sub-surface volume of the film.The spin and orbital magnetic moments of Fe,Co,and Ni components were quantitatively evaluated.The presence of magnetic phase transitions and the co-existence of different magnetic phases were uncovered by conventional magnetometry in a broad temperature range.展开更多
Modern design of superior multi-functional alloys composed of several principal components requires in-depth studies of their local structure for developing desired macroscopic properties.Herein,peculiarities of atomi...Modern design of superior multi-functional alloys composed of several principal components requires in-depth studies of their local structure for developing desired macroscopic properties.Herein,peculiarities of atomic arrangements on the local scale and electronic states of constituent elements in the single-phase face-centered cubic(fcc)-and body-centered cubic(bcc)-structured high-entropy Alx-CrFeCoNi alloys(x=0.3 and 3,respectively)are explored by element-specific X-ray absorption spectroscopy in hard and soft X-ray energy ranges.Simulations based on the reverse Monte Carlo approach allow to perform a simultaneous fit of extended X-ray absorption fine structure spectra recorded at K absorption edges of each 3d constituent and to reconstruct the local environment within the first coordination shells of absorbers with high precision.The revealed unimodal and bimodal distributions of all five elements are in agreement with structure-dependent magnetic properties of studied alloys probed by magnetometry.A degree of surface atoms oxidation uncovered by soft X-rays suggests different kinetics of oxide formation for each type of constituents and has to be taken into account.X-ray magnetic circular dichroism technique employed at L2,3 absorption edges of transition metals demonstrates reduced magnetic moments of 3d metal constituents in the sub-surface region of in situ cleaned fcc-structured Al0.3-CrFeCoNi compared to their bulk values.Extended to nanostructured versions of multicomponent alloys,such studies would bring new insights related to effects of high entropy mixing on low dimensions.展开更多
Multi-edge extended X-ray absorption fine structure(EXAFS)spectroscopy combined with reverse Monte Carlo(RMC)simulations was used to probe the details of element-specific local coordinations and component-dependent st...Multi-edge extended X-ray absorption fine structure(EXAFS)spectroscopy combined with reverse Monte Carlo(RMC)simulations was used to probe the details of element-specific local coordinations and component-dependent structure relaxations in single crystalline equiatomic CrMnFeCoNi high-entropy alloy as a function of the annealing temperature.Two representative states,namely a high-temperature state,created by annealing at 1373 K,and a low-temperature state,produced by long-term annealing at 993 K,were compared in detail.Specific features identified in atomic configurations of particular principal components indicate variations in the local environment distortions connected to different degrees of compositional disorder at the chosen representative temperatures.The detected changes provide new atomistic insights and correlate with the existence of kinks previously observed in the Arrhenius dependencies of component diffusion rates in the CrMnFeCoNi high-entropy alloy.展开更多
基金Project supported partially by the National Natural Science Foundation of China (Grant Nos 50831003 and 50871062)New Century Excellent Talent Program of Ministry of Education of China (Grant No NCET-05-0599)+3 种基金the National Basic Research Program of China (Grant No 2007CB613901)the National Science Foundation for Distinguished Young Scholars of China (Grant No 50625101)the Scientific Research Foundation for Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No JIAO WAI SI LIU2007-1108)the National Science Foundation for Distinguished Young Scholars of Shandong Province, China (Grant No JQ200817)
文摘This paper reports that anomalous local order in liquid and glassy A1FeCe alloy has been detected by x-ray diffraction measurements. The addition of the element Ce has a great effect on this local structural order. The element Ce favours interpenetration of the icosahedra by sharing a common face and edges. It argues that frustration between this short-range order and the long-range crystalline order controls the glass-forming ability of these liquids. The obtained results suggest that a system having a stronger tendency to show local icosahedral order should be a better glass-former. This scenario also naturally explains the close relationship between the local icosahedral order in a liquid, glass-forming ability, and the nucleation barrier. Such topological local order has also been analysed directly using the reverse Monte Carlo method. It also estimated the fraction of local ordered and disordered structural units in a glassy AlFeCe alloy.
基金This paper is supported by the Major Science and Technology Projects of Henan Province under Grant No.221100210400.
文摘As indispensable components of superconducting circuit-based quantum computers,Josephson junctions determine how well superconducting qubits perform.Reverse Monte Carlo(RMC)can be used to recreate Josephson junction’s atomic structure based on experimental data,and the impact of the structure on junctions’properties can be investigated by combining different analysis techniques.In order to build a physical model of the atomic structure and then analyze the factors that affect its performance,this paper briefly reviews the development and evolution of the RMC algorithm.It also summarizes the modeling process and structural feature analysis of the Josephson junction in combination with different feature extraction techniques for electrical characterization devices.Additionally,the obstacles and potential directions of Josephson junction modeling,which serves as the theoretical foundation for the production of superconducting quantum devices at the atomic level,are discussed.
基金supported by grants from the European Union(ERC,NewGLASS,No.101044664)the MSCA Postdoctoral Fel-lowship(No.101062110)from the Horizon Europe Framework Pro-gramme+2 种基金the computational resources sup-plied by EuroHPC Joint Undertaking with access to Vega at IZUM,Slovenia(No.EHPC-REG-2022R02-224)Aalborg University(No.CLAAUDIA)Mikkel Juelsholt and Kirsten M.Ø.Jensen are grate-ful for funding from the Villum Foundation(No.VKR00015416).
文摘Unlike traditional silicate glasses,germanate glasses often feature non-monotonic variations in mate-rial properties(e.g.,elastic moduli and glass transition temperature)with varying chemical composition,temperature,and pressure.However,the underlying atomic-scale structural origins remain poorly under-stood.This is because,in most oxide glasses,the structural changes are quantified through solid-state NMR spectroscopy,but unfortunately the only NMR active germanium isotope(73 Ge)has very unfavor-able NMR properties.Here,we circumvent this problem by using high-energy X-ray and neutron total scattering coupled with ab initio molecular dynamics simulations as input for Reverse Monte Carlo mod-eling.In detail,we study the structure and properties of two sodium germanate glasses(10Na2 O-90GeO2 and 20Na2 O-80GeO2)subjected to permanent densification through hot compression up to 2 GPa at the glass transition temperature.While density as well as Young’s and bulk modulus increase with pressure as expected,shear modulus first increases and then decreases slightly at higher pressures.The refined atomistic structure models suggest that the glasses feature a distribution of 4,5,and 6 coordinated Ge with a majority of 4 and 5 coordinated species.Only minor changes in the Ge-O coordination occur upon hot compression,but a notable transformation of edge-to corner-sharing Ge-polyhedra is found.This anomalous polyhedral packing causes a lower number of angular constraints upon higher pressure treatment,explaining the non-monotonic trend of shear modulus with pressure.We also find that the rings become smaller and less circular upon compression,contributing to the volumetric compaction.These findings may aid the future design of germanate glasses with tailored properties and the general understanding of structure-property relations in oxide glasses.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10805027)the Natural Science Foundation of Jiangsu Province of China (Grant No. BK2008397)the Nanjing University of Aeronautics and Astronautics Research Funding,China (Grant No. NS2010168)
文摘In this work, we present a feasible scheme based on framework of the sophisticated Voronoi tessellation method in order to evaluate what clusters should be preferred for building blocks in any given metallic glass, by analysing the fivefold-symmetry axes as well as the degree of structural regularity in various clusters. This scheme is well proved by a group of experiments and calculations, which may have broad implications for exploration of obtaining explicit and proper structural pictures, and understanding the structural origin of the unique properties and glass forming ability in these novel amorphous alloys.
基金Project supported by the Startup Foundation for Introducing Talent of Nanjing University of Information Science and Technology,the Anhui Provincial Natural Science Foundation,China(Grant No.2008085ME151)the National Natural Science Foundation of China(Grant Nos.51976057 and 51827808).
文摘Radiative heat flux at wall boundaries is important for its thermal design.Numerical methods based on structured grids are becoming trendy due to their simplicity and efficiency.Existing radiative transfer equation solvers produce oscillating radiative heat flux at the irregular boundary if they are based on structured grids.Reverse Monte Carlo method and analytical discrete ordinates method are adopted to calculate the radiative heat flux at complex boundaries.The results show that the reverse Monte Carlo method can generate a smooth radiative heat flux profile and it is smoother with larger energy bundles.The results from the analytical discrete ordinates method show that the fluctuations are due to the ray effect.For the total or the mean radiative heat flux,the results from the analytical discrete ordinates method are very close to those from the reverse Monte Carlo method.
基金support from the National Natural Science Foundation of China(No.52304250)Xi'an Youth Talent Lifting Plan(No.959202413071)+6 种基金China Postdoctoral Science Foundation(No.2023M732825)Shaanxi Postdoctoral Science Foundation(2023BSHTBZZ42)the support from National Natural Science Foundation of China(No.52307030)the support from National Natural Science Foundation of China(No.12474091)the Foundation of Sichuan Province Science and Technology Support Program(No.2025NSFJQ0026)the support from National Key R&D Program of China(No.2024YFF1400702)the National Natural Science Foundation of China(No.12574103).
文摘Understanding the atomic-scale structural dynamics that enable ultrahigh piezoelectric responses in lead-free piezoceramics remains a central challenge in materials science.Here,we employ in situ electric field pair distribution function(PDF)analysis to elucidate the local structural origin of a KNN-based piezoceramic with a nominal composition of 0.964K_(0.5)Na_(0.5)Nb_(0.965)Sb_(0.035)O_(3)-0.03(Bi_(0.5)Na_(0.5))_(0.9)(Ga_(0.5)Li_(0.5))_(0.1)ZrO_(3)-0.006BiFeO_(3) that has an exceptional piezoelectricity coefficient(d_(33)>500 pC/N).Combined Rietveld refinement,PDF fitting,and reverse Monte Carlo simulations revealed the coexistence of long-range tetragonal and orthorhombic phases with local c-type monoclinic symmetry.In situ electric field PDF analyses indicated a reversible polarization rotation between the<001>PC and<110>PC directions via a monoclinic plane,with a critical switching field of approximately 0.4 kV/mm.These findings establish polarization rotation,rather than abrupt phase transitions,as the governing mechanism for the enhanced piezoresponse,providing a structural design principle for next-generation lead-free piezoelectrics.
文摘In our study,the composition-dependent effects of atomic displacementsin Au-Cu-Ni-Pd-Pt basedalloys,comprising elements with large differences in atomic radii,are investigated at the atomic scale.Two alloys-the equimolar AuCuNiPdPt and AuCuNiPd-have been characterized using multi-edge extended X-ray absorption fine structure(EXAFS)spectroscopy in conjunction with reverse Monte Carlo(RMC)simulations at room temperature.The statistically-averaged component-dependent pair distribution functions(PDFs),which represent the distribution of atoms around the assumed regular face-centered cubic(fcc)lattice positions,reveal a shift of their peaks to shorter distances and a pronounced asymmetry in atomic distribution only for atoms with small radi(Cu/Ni).The analysis demonstrates that small atoms(Cu/Ni)are significantly more displaced from the expected lattice positions as compared to large atoms(Au/Pt).Furthermore,there are indications of preferential next-neighbour bonding that changes depending on the alloy composition.The most pronounced changes in the PDFs were found solely for Pd.With this study,we provide a basis for a deeper understanding of the composition-dependent atomic arrangement in chemically complex solid solutions.
文摘The huge atomic heterogeneity of high-entropy materials along with a possibility to unravel the behavior of individual components at the atomic scale suggests a great promise in designing new compositionally complex systems with the desired multifunctionality.Herein,we apply multi-edge X-ray absorption spectroscopy(extended X-ray absorption fine structure(EXAFS),Xray absorption near edge structure(XANES),and X-ray magnetic circular dichroism(XMCD))to probe the structural,electronic,and magnetic properties of all individual constituents in the single-phase face-centered cubic(fcc)-structured nanocrystalline thin film of Cr_(20)Mn_(26)Fe_(18)Co_(19)Ni_(17)(at.%)high-entropy alloy on the local scale.The local crystallographic ordering and componentdependent lattice displacements were explored within the reverse Monte Carlo approach applied to EXAFS spectra collected at the K absorption edges of several constituents at room temperature.A homogeneous short-range fcc atomic environment around the absorbers of each type with very similar statistically averaged interatomic distances(2.54-2.55Å)to their nearest-neighbors and enlarged structural relaxations of Cr atoms were revealed.XANES and XMCD spectra collected at the L2,3 absorption edges of all principal components at low temperature from the oxidized and in situ cleaned surfaces were used to probe the oxidation states,the changes in the electronic structure,and magnetic behavior of all constituents at the surface and in the sub-surface volume of the film.The spin and orbital magnetic moments of Fe,Co,and Ni components were quantitatively evaluated.The presence of magnetic phase transitions and the co-existence of different magnetic phases were uncovered by conventional magnetometry in a broad temperature range.
基金The authors thank the Helmholtz-Zentrum Berlin for the provision of access to synchrotron radiation facilities and allocation of synchrotron radiation at the PM2-VEKMAG,BAMline,and UE46_PGM-1 beamlines of BESSY II at HZB as well as measurement time for magnetometry at HZB CoreLab for Quantum Materials.A.S.acknowledges personal funding from CALIPSOplus project(the Grant Agreement no.730872 from the EU Framework Programme for Research and Innovation HORIZON 2020)The financial support for the VEKMAG project and the PM2-VEKMAG beamline by the German Federal Ministry for Education and Research(Nos.BMBF 05K10PC2,05K10WR1,05K10KE1)by HZB is cordially acknowledged by all co-authors.Steffen Rudorff is acknowledged for technical support.Institute of Solid State Physics,University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No.739508,project CAMART2.
文摘Modern design of superior multi-functional alloys composed of several principal components requires in-depth studies of their local structure for developing desired macroscopic properties.Herein,peculiarities of atomic arrangements on the local scale and electronic states of constituent elements in the single-phase face-centered cubic(fcc)-and body-centered cubic(bcc)-structured high-entropy Alx-CrFeCoNi alloys(x=0.3 and 3,respectively)are explored by element-specific X-ray absorption spectroscopy in hard and soft X-ray energy ranges.Simulations based on the reverse Monte Carlo approach allow to perform a simultaneous fit of extended X-ray absorption fine structure spectra recorded at K absorption edges of each 3d constituent and to reconstruct the local environment within the first coordination shells of absorbers with high precision.The revealed unimodal and bimodal distributions of all five elements are in agreement with structure-dependent magnetic properties of studied alloys probed by magnetometry.A degree of surface atoms oxidation uncovered by soft X-rays suggests different kinetics of oxide formation for each type of constituents and has to be taken into account.X-ray magnetic circular dichroism technique employed at L2,3 absorption edges of transition metals demonstrates reduced magnetic moments of 3d metal constituents in the sub-surface region of in situ cleaned fcc-structured Al0.3-CrFeCoNi compared to their bulk values.Extended to nanostructured versions of multicomponent alloys,such studies would bring new insights related to effects of high entropy mixing on low dimensions.
基金the Helmholtz-Zentrum Berlin for the provision of access to synchrotron radiation facility and allocation of synchrotron radiation at the BAMline and KMC-3(CryoEXAFS end-station)beamlines of BESSY II at HZB.Yu.Chumlyakov(Tomsk State University,Russia)is acknowledged for the growth of single crystals.A.S.also acknowledges personal funding from CALIPSOplus project(Grant Agreement No.730872 from the EU Framework Programme for Research and Innovation HORIZON 2020)+1 种基金A.K.is thankful for the financial support from the Latvian Council of Science project No.lzp-2023/1-0476.S.D.acknowledges financial support by the German Research Foundation(DFG),project DI 1419/24-1.G.W.acknowledges financial support by DFG via SPP2006,project WI 1899/32-2.Institute of Solid State Physics,University of Latvia as the Center of Excellence has received funding from the EU Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No.739508,project CAMART2.
文摘Multi-edge extended X-ray absorption fine structure(EXAFS)spectroscopy combined with reverse Monte Carlo(RMC)simulations was used to probe the details of element-specific local coordinations and component-dependent structure relaxations in single crystalline equiatomic CrMnFeCoNi high-entropy alloy as a function of the annealing temperature.Two representative states,namely a high-temperature state,created by annealing at 1373 K,and a low-temperature state,produced by long-term annealing at 993 K,were compared in detail.Specific features identified in atomic configurations of particular principal components indicate variations in the local environment distortions connected to different degrees of compositional disorder at the chosen representative temperatures.The detected changes provide new atomistic insights and correlate with the existence of kinks previously observed in the Arrhenius dependencies of component diffusion rates in the CrMnFeCoNi high-entropy alloy.
