With the rapid development of artificial intelligence,magnetocaloric materials as well as other materials are being developed with increased efficiency and enhanced performance.However,most studies do not take phase t...With the rapid development of artificial intelligence,magnetocaloric materials as well as other materials are being developed with increased efficiency and enhanced performance.However,most studies do not take phase transitions into account,and as a result,the predictions are usually not accurate enough.In this context,we have established an explicable relationship between alloy compositions and phase transition by feature imputation.A facile machine learning is proposed to screen candidate NiMn-based Heusler alloys with desired magnetic entropy change and magnetic transition temperature with a high accuracy R^(2)≈0.98.As expected,the measured properties of prepared NiMn-based alloys,including phase transition type,magnetic entropy changes and transition temperature,are all in good agreement with the ML predictions.As well as being the first to demonstrate an explicable relationship between alloy compositions,phase transitions and magnetocaloric properties,our proposed ML model is highly predictive and interpretable,which can provide a strong theoretical foundation for identifying high-performance magnetocaloric materials in the future.展开更多
Magnesium and its compounds are recognized as favorable materials for structural uses,primarily due to their lightweight nature and remarkable specific strength.This research employed first-principles methodologies to...Magnesium and its compounds are recognized as favorable materials for structural uses,primarily due to their lightweight nature and remarkable specific strength.This research employed first-principles methodologies to investigate how pressure affects the crystal structure along with the elastic and thermodynamic characteristics of MgXY_(2)(X=Zn,Cd,and Y=Ag,Au,Cu)compounds.All analyses were implemented via the Perdew-Burke-Ernzerhof variant of the Generalized Gradient Approximation alongside a plane-wave ultrasoft pseudopotential approach.The findings on the elastic constants indicated that these MgXY_(2)compounds have maintained their stability at pressures up to 500 kBar.These constants informed detailed assessments of properties like elastic modulus,Poisson’s ratio,Vickers hardness,and material anisotropy.The Quantum Espresso software was utilized to calculate melting points,Debye temperature,and minimum thermal conductivity values.A temperature range spanning from 0 to 800 K allowed for an evaluation of vibrational energy,free energy,entropy,and specific heat capacity metrics.The anticipated physical attributes suggest significant potential for these magnesium compounds in biomedical fields.展开更多
The mutual coupling of structure and magnetism is crucial for Heusler alloys.In this paper,Ni_(50)Mn_(34)Sb_(16-x)Ga_(x)(0≤x≤16)alloys were prepared by arc melting.Based on the test results of structure and magnetis...The mutual coupling of structure and magnetism is crucial for Heusler alloys.In this paper,Ni_(50)Mn_(34)Sb_(16-x)Ga_(x)(0≤x≤16)alloys were prepared by arc melting.Based on the test results of structure and magnetism,the magnetic-structural phase diagram of Ni_(50)Mn_(34)Sb_(16-x)Ga_(x)(0≤x≤16)was drawn.The structure changes from cubic to monoclinic and finally to tetragonal as the x increases at room temperature.Its phase diagram shows a morphotropic phase boundary(MPB)starting from a tricritical triple point(around the Ni_(50)Mn_(34)Sb_(5)Ga_(11)alloy)of a cubic paramagnetic phase,ferromagnetic monoclinic,and antiferromagnetic tetragonal phases.And Ni_(50)Mn_(34)Sb_(5)Ga_(11)alloy has experienced five different phase states:paramagnetic austenite→ferromagnetic austenite→antiferromagnetic martensite→ferromagnetic martensite→spin glass as the temperature decreased.Further study of the alloys’magnetostrictive properties near the MPB showed that as x increases,a negative strain initially appears,followed by a W-type that crosses negative and positive strains,and then a positive strain.This is caused by the inconsistency in the speed and degree of magnetic domain walls response with monoclinic and tetragonal coexisting structures.This indicates that coupling between structure and magnetism is critical to the properties of materials.This work provides valuable insights into the magnetostrictive behavior and structural evolution of Heusler alloys,particularly in the context of MPB systems,and offers guidance for the design and optimization of material properties through controlled magnetic-structural interactions.Kindly check and confirm the edit made in the title.The edit made in the title has been confirmed to be accurate.展开更多
Superelastic martensitic transformation(MT)confers a considerable elastocaloric response to shape memory alloys,but the significant hysteretic loss cripples the energy conversion efficiency.In the present work,large e...Superelastic martensitic transformation(MT)confers a considerable elastocaloric response to shape memory alloys,but the significant hysteretic loss cripples the energy conversion efficiency.In the present work,large elastocaloric effect with high refrigeration efficiency is realized in a polycrystalline Co_(50)V_(35)Ga_(15)Heusler alloy.Experimental results show that the studied alloy undergoes a paramagnetic type MT from L2_(1)cubic austenite to D0_(22)tetragonal martensite with a small thermal hysteresis(ΔT_(hys))of~3 K.By carefully examining the strain rate dependence of superelastic response,it is also found that the stress hysteresis(Δσ_(hys))consists of two components including intrinsic stress hysteresis(Δσ_(hys)^(int.))caused by inherent attribute of MT and extrinsic stress hysteresis(Δσ_(hys)^(ext.))aroused by applied strain rate.Accordingly,we put forward a strain relaxation equation to separate the relative contributions betweenΔσ_(hys)^(int.)andΔσ_(hys)^(ext.)quantitatively,which demonstrates that a smallΔT_(hys)is conducive to substantial decrease inΔσ_(hys)^(int.).Moreover,associated with stress-induced superelastic MT,large reversible adiabatic temperature changes(ΔT_(ad))higher than 11 K are achieved under an applied strain of 6.5%over a temperature range of at least 60 K.With the combination of a large elastocaloric cooling capacity and a low energy dissipation,significant improvements in refrigeration efficiency can be obtained in a wide strain range,being superior to those reported in most of typical elastocaloric materials near room temperature.展开更多
基金supported by the National Key R&D Program of China(No.2022YFE0109500)the National Natural Science Foundation of China(Nos.52071255,52301250,52171190 and 12304027)+2 种基金the Key R&D Project of Shaanxi Province(No.2022GXLH-01-07)the Fundamental Research Funds for the Central Universities(China)the World-Class Universities(Disciplines)and the Characteristic Development Guidance Funds for the Central Universities.
文摘With the rapid development of artificial intelligence,magnetocaloric materials as well as other materials are being developed with increased efficiency and enhanced performance.However,most studies do not take phase transitions into account,and as a result,the predictions are usually not accurate enough.In this context,we have established an explicable relationship between alloy compositions and phase transition by feature imputation.A facile machine learning is proposed to screen candidate NiMn-based Heusler alloys with desired magnetic entropy change and magnetic transition temperature with a high accuracy R^(2)≈0.98.As expected,the measured properties of prepared NiMn-based alloys,including phase transition type,magnetic entropy changes and transition temperature,are all in good agreement with the ML predictions.As well as being the first to demonstrate an explicable relationship between alloy compositions,phase transitions and magnetocaloric properties,our proposed ML model is highly predictive and interpretable,which can provide a strong theoretical foundation for identifying high-performance magnetocaloric materials in the future.
基金support of the National Center for High Performance Computing(UHe M)#1012332022#。
文摘Magnesium and its compounds are recognized as favorable materials for structural uses,primarily due to their lightweight nature and remarkable specific strength.This research employed first-principles methodologies to investigate how pressure affects the crystal structure along with the elastic and thermodynamic characteristics of MgXY_(2)(X=Zn,Cd,and Y=Ag,Au,Cu)compounds.All analyses were implemented via the Perdew-Burke-Ernzerhof variant of the Generalized Gradient Approximation alongside a plane-wave ultrasoft pseudopotential approach.The findings on the elastic constants indicated that these MgXY_(2)compounds have maintained their stability at pressures up to 500 kBar.These constants informed detailed assessments of properties like elastic modulus,Poisson’s ratio,Vickers hardness,and material anisotropy.The Quantum Espresso software was utilized to calculate melting points,Debye temperature,and minimum thermal conductivity values.A temperature range spanning from 0 to 800 K allowed for an evaluation of vibrational energy,free energy,entropy,and specific heat capacity metrics.The anticipated physical attributes suggest significant potential for these magnesium compounds in biomedical fields.
基金supported by the National Key Research and Development Program of China(Nos.2022YFE0109500 and 2021YFB3501401)the National Natural Science Foundation of China(Nos.52171190 and 52301250).
文摘The mutual coupling of structure and magnetism is crucial for Heusler alloys.In this paper,Ni_(50)Mn_(34)Sb_(16-x)Ga_(x)(0≤x≤16)alloys were prepared by arc melting.Based on the test results of structure and magnetism,the magnetic-structural phase diagram of Ni_(50)Mn_(34)Sb_(16-x)Ga_(x)(0≤x≤16)was drawn.The structure changes from cubic to monoclinic and finally to tetragonal as the x increases at room temperature.Its phase diagram shows a morphotropic phase boundary(MPB)starting from a tricritical triple point(around the Ni_(50)Mn_(34)Sb_(5)Ga_(11)alloy)of a cubic paramagnetic phase,ferromagnetic monoclinic,and antiferromagnetic tetragonal phases.And Ni_(50)Mn_(34)Sb_(5)Ga_(11)alloy has experienced five different phase states:paramagnetic austenite→ferromagnetic austenite→antiferromagnetic martensite→ferromagnetic martensite→spin glass as the temperature decreased.Further study of the alloys’magnetostrictive properties near the MPB showed that as x increases,a negative strain initially appears,followed by a W-type that crosses negative and positive strains,and then a positive strain.This is caused by the inconsistency in the speed and degree of magnetic domain walls response with monoclinic and tetragonal coexisting structures.This indicates that coupling between structure and magnetism is critical to the properties of materials.This work provides valuable insights into the magnetostrictive behavior and structural evolution of Heusler alloys,particularly in the context of MPB systems,and offers guidance for the design and optimization of material properties through controlled magnetic-structural interactions.Kindly check and confirm the edit made in the title.The edit made in the title has been confirmed to be accurate.
基金supported by the National Natural Science Foundation of China(Nos.52261035,52201223,52371006,52371194)Applied Basic Projects of Yunnan province(No.202101BA070001-233).
文摘Superelastic martensitic transformation(MT)confers a considerable elastocaloric response to shape memory alloys,but the significant hysteretic loss cripples the energy conversion efficiency.In the present work,large elastocaloric effect with high refrigeration efficiency is realized in a polycrystalline Co_(50)V_(35)Ga_(15)Heusler alloy.Experimental results show that the studied alloy undergoes a paramagnetic type MT from L2_(1)cubic austenite to D0_(22)tetragonal martensite with a small thermal hysteresis(ΔT_(hys))of~3 K.By carefully examining the strain rate dependence of superelastic response,it is also found that the stress hysteresis(Δσ_(hys))consists of two components including intrinsic stress hysteresis(Δσ_(hys)^(int.))caused by inherent attribute of MT and extrinsic stress hysteresis(Δσ_(hys)^(ext.))aroused by applied strain rate.Accordingly,we put forward a strain relaxation equation to separate the relative contributions betweenΔσ_(hys)^(int.)andΔσ_(hys)^(ext.)quantitatively,which demonstrates that a smallΔT_(hys)is conducive to substantial decrease inΔσ_(hys)^(int.).Moreover,associated with stress-induced superelastic MT,large reversible adiabatic temperature changes(ΔT_(ad))higher than 11 K are achieved under an applied strain of 6.5%over a temperature range of at least 60 K.With the combination of a large elastocaloric cooling capacity and a low energy dissipation,significant improvements in refrigeration efficiency can be obtained in a wide strain range,being superior to those reported in most of typical elastocaloric materials near room temperature.
