The dramatic temperature-dependence of liquids dynamics has attracted considerable scientific interests and efforts in the past decades, but the physics of which remains elusive. In addition to temperature, some other...The dramatic temperature-dependence of liquids dynamics has attracted considerable scientific interests and efforts in the past decades, but the physics of which remains elusive. In addition to temperature, some other parameters, such as pressure, loading and size, can also tune the liquid dynamics and induce glass transition, which makes the situation more complicated. Here, we performed molecular dynamics simulations for Ni_(50)Zr_(50) bulk liquid and nanodroplet to study the dynamics evolution in the complex multivariate phase space, especially along the isotherm with the change of pressure or droplet size. It is found that the short-time Debye–Waller factor universally determines the long-time relaxation dynamics no matter how the temperature, pressure or size changes. The basic correlation even holds at the local atomic scale. This finding provides general understanding of the microscopic mechanism of dynamic arrest and dynamic heterogeneity.展开更多
A measurement scheme for detecting theαrelaxation time(τ)of glass-forming liquid is proposed,which is based on the measured ionic conductivity of the liquid doped with probing ions by low-and middle-frequency dielec...A measurement scheme for detecting theαrelaxation time(τ)of glass-forming liquid is proposed,which is based on the measured ionic conductivity of the liquid doped with probing ions by low-and middle-frequency dielectric spectroscopy and according to the Nernst-Einstein,Stokes-Einstein,and Maxwell equations.The obtainedτvalues of glycerol and propylene carbonate by the scheme are consistent with those obtained by traditional dielectric spectroscopy,which confirms its reliability and accuracy.Moreover,theτof 1,2-propanediol in a larger temperature range is compared with existing data.展开更多
The glass-forming ability （CFA） and magnetic properties of the Cd50 Co50-based amorphous alloy with AI addition substitution for Co are investigated. It is found that the CFA and magneto-caloric effect of the Gd50Co...The glass-forming ability （CFA） and magnetic properties of the Cd50 Co50-based amorphous alloy with AI addition substitution for Co are investigated. It is found that the CFA and magneto-caloric effect of the Gd50Co45Al5 amorphous alloy are better than Cd50Co50 amorphous alloy. The maximum magnetic entropy change （-△ Sm^peak） and the magnetic refrigerant capacity- of the amorphous alloy under a field of 5 T are about 6.64 J·kg^-1 K^-1 and 764 J·kg^-1, respectively. The field dependence of magnetic entropy change meets the one predicted by the mean field theory, which is investigated for a better understanding of the magneto-caloric behaviors of the Gdso Co45Al5 amorphous alloy.展开更多
It has been confirmed that glass-forming ability （GFA） of supercooled liquids is related to not only liquid phase stability but also the crystallization resistance. In this paper, it is found that the liquid region ...It has been confirmed that glass-forming ability （GFA） of supercooled liquids is related to not only liquid phase stability but also the crystallization resistance. In this paper, it is found that the liquid region interval （T1 - Tg） characterized by the normalized parameter of Tg/T1 could reflect the stability of glass-forming liquids at the equilibrium state, whilst the normalization of supercooled liquid region △Tx=（Tx - Tg）, i.e. △Tx/Tx （wherein T1 is the liquidus temperature, Tg the glass transition temperature, and Tx the onset crystallization temperature） could indicate the crystallization resistance during glass formation. Thus, a new parameter, defined as ζ = Tg/T1＋△Tx/Tx is established to predict the GFA of supercooled liquids. In comparison with other commonly used criteria, this parameter demonstrates a better statistical correlation with the GFA for various glass-forming systems including metallic glasses, oxide glasses and cryoprotectants.展开更多
The structure–dynamics correlations in a nonlocal manner were investigated in CuZr metallic glass-forming liquids via classical molecular dynamics simulations.A spatial coarse-graining approach was employed to incorp...The structure–dynamics correlations in a nonlocal manner were investigated in CuZr metallic glass-forming liquids via classical molecular dynamics simulations.A spatial coarse-graining approach was employed to incorporate the nonlocal structural information of given structural order parameters in the structure–dynamics relationship.It is found that the correlation between structure order parameters and dynamics increases with increasing coarse-graining length and has a characteristic length scale.Moreover,the characteristic correlation length exhibits a non-monotonic temperature evolution as temperature approaches glass transition temperature,which is not sensitive to the considered structure order parameters.Our results unveil a striking change in the structure–dynamics correlation,which involves no fitting theoretical interpretation.These findings provide new insight into the structure–dynamics correlation in glass transition.展开更多
The atomic structure of amorphous alloys plays a crucial role in determining both their glass-forming ability and magnetic properties. In this study, we investigate the influence of adding the Y element on the glass-f...The atomic structure of amorphous alloys plays a crucial role in determining both their glass-forming ability and magnetic properties. In this study, we investigate the influence of adding the Y element on the glass-forming ability and magnetic properties of Fe_(86-x)Y_xB_7C_7(x = 0, 5, 10 at.%) amorphous alloys via both experiments and ab initio molecular dynamics simulations. Furthermore, we explore the correlation between local atomic structures and properties. Our results demonstrate that an increased Y content in the alloys leads to a higher proportion of icosahedral clusters, which can potentially enhance both glass-forming ability and thermal stability. These findings have been experimentally validated. The analysis of the electron energy density and magnetic moment of the alloy reveals that the addition of Y leads to hybridization between Y-4d and Fe-3d orbitals, resulting in a reduction in ferromagnetic coupling between Fe atoms. This subsequently reduces the magnetic moment of Fe atoms as well as the total magnetic moment of the system, which is consistent with experimental results. The results could help understand the relationship between atomic structure and magnetic property,and providing valuable insights for enhancing the performance of metallic glasses in industrial applications.展开更多
Pr-based bulk metallic amorphous （BMA） rods （Pr60Ni30Al10） and Al-based amorphous ribbons （Al87Ni10Pr3） have been prepared by using copper mould casting and single roller melt-spun techniques, respectively. Ther...Pr-based bulk metallic amorphous （BMA） rods （Pr60Ni30Al10） and Al-based amorphous ribbons （Al87Ni10Pr3） have been prepared by using copper mould casting and single roller melt-spun techniques, respectively. Thermal parameters deduced from differential scanning calorimeter （DSC） indicate that the glass-forming ability （GFA） of Pr60Ni30Al10 BMA rod is far higher than that of Al87Ni10Pr3 ribbon. A comparative study about the differences in structure between the two kinds of glass-forming alloys, superheated viscosity and crystallization are also made. Compared with the amorphous alloy Al87Ni10Pr3, the BMA alloy Pr60Ni30Al10 shows high thermal stability and large viscosity, small diffusivity at the same superheated temperatures. The results of x-Ray diffraction （XRD） and transmission electron microscope （TEM） show the pronounced difference in structure between the two amorphous alloys. Together with crystallization results, the main structure compositions of the amorphous samples are confirmed. It seems that the higher the GFA, the more topological type clusters in the Pr-Ni-Al amorphous alloys, the GFAs of the present glass-forming alloys are closely related to their structures.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No.52031016)。
文摘The dramatic temperature-dependence of liquids dynamics has attracted considerable scientific interests and efforts in the past decades, but the physics of which remains elusive. In addition to temperature, some other parameters, such as pressure, loading and size, can also tune the liquid dynamics and induce glass transition, which makes the situation more complicated. Here, we performed molecular dynamics simulations for Ni_(50)Zr_(50) bulk liquid and nanodroplet to study the dynamics evolution in the complex multivariate phase space, especially along the isotherm with the change of pressure or droplet size. It is found that the short-time Debye–Waller factor universally determines the long-time relaxation dynamics no matter how the temperature, pressure or size changes. The basic correlation even holds at the local atomic scale. This finding provides general understanding of the microscopic mechanism of dynamic arrest and dynamic heterogeneity.
基金Project supported by the National Natural Science Foundation of China(Grant No.11664042)
文摘A measurement scheme for detecting theαrelaxation time(τ)of glass-forming liquid is proposed,which is based on the measured ionic conductivity of the liquid doped with probing ions by low-and middle-frequency dielectric spectroscopy and according to the Nernst-Einstein,Stokes-Einstein,and Maxwell equations.The obtainedτvalues of glycerol and propylene carbonate by the scheme are consistent with those obtained by traditional dielectric spectroscopy,which confirms its reliability and accuracy.Moreover,theτof 1,2-propanediol in a larger temperature range is compared with existing data.
基金Supported by the National Natural Science Foundation of China under Grant Nos 51171100 and 51271103the Research Grants Council of the Hong Kong Special Administrative Region under Grant No PolyU511212
文摘The glass-forming ability （CFA） and magnetic properties of the Cd50 Co50-based amorphous alloy with AI addition substitution for Co are investigated. It is found that the CFA and magneto-caloric effect of the Gd50Co45Al5 amorphous alloy are better than Cd50Co50 amorphous alloy. The maximum magnetic entropy change （-△ Sm^peak） and the magnetic refrigerant capacity- of the amorphous alloy under a field of 5 T are about 6.64 J·kg^-1 K^-1 and 764 J·kg^-1, respectively. The field dependence of magnetic entropy change meets the one predicted by the mean field theory, which is investigated for a better understanding of the magneto-caloric behaviors of the Gdso Co45Al5 amorphous alloy.
基金Project supported by National Science Council, Taiwan, China (Grant No NSC 94-2216-E-110-010)post-doc sponsorship from National Science Council, Taiwan, China (Grant No NSC 95-2816-E-110-001)
文摘It has been confirmed that glass-forming ability （GFA） of supercooled liquids is related to not only liquid phase stability but also the crystallization resistance. In this paper, it is found that the liquid region interval （T1 - Tg） characterized by the normalized parameter of Tg/T1 could reflect the stability of glass-forming liquids at the equilibrium state, whilst the normalization of supercooled liquid region △Tx=（Tx - Tg）, i.e. △Tx/Tx （wherein T1 is the liquidus temperature, Tg the glass transition temperature, and Tx the onset crystallization temperature） could indicate the crystallization resistance during glass formation. Thus, a new parameter, defined as ζ = Tg/T1＋△Tx/Tx is established to predict the GFA of supercooled liquids. In comparison with other commonly used criteria, this parameter demonstrates a better statistical correlation with the GFA for various glass-forming systems including metallic glasses, oxide glasses and cryoprotectants.
基金the National Natural Science Foundation of China(Grant Nos.52031016 and 51631003)。
文摘The structure–dynamics correlations in a nonlocal manner were investigated in CuZr metallic glass-forming liquids via classical molecular dynamics simulations.A spatial coarse-graining approach was employed to incorporate the nonlocal structural information of given structural order parameters in the structure–dynamics relationship.It is found that the correlation between structure order parameters and dynamics increases with increasing coarse-graining length and has a characteristic length scale.Moreover,the characteristic correlation length exhibits a non-monotonic temperature evolution as temperature approaches glass transition temperature,which is not sensitive to the considered structure order parameters.Our results unveil a striking change in the structure–dynamics correlation,which involves no fitting theoretical interpretation.These findings provide new insight into the structure–dynamics correlation in glass transition.
基金Project supported by the National Key Research and Development Program of China(Grant No.2021YFB2401703)the National Natural Science Foundation of China(Grant Nos.52177005 and 51871234)the China Postdoctoral Science Foundation(Grant No.2022T150691)。
文摘The atomic structure of amorphous alloys plays a crucial role in determining both their glass-forming ability and magnetic properties. In this study, we investigate the influence of adding the Y element on the glass-forming ability and magnetic properties of Fe_(86-x)Y_xB_7C_7(x = 0, 5, 10 at.%) amorphous alloys via both experiments and ab initio molecular dynamics simulations. Furthermore, we explore the correlation between local atomic structures and properties. Our results demonstrate that an increased Y content in the alloys leads to a higher proportion of icosahedral clusters, which can potentially enhance both glass-forming ability and thermal stability. These findings have been experimentally validated. The analysis of the electron energy density and magnetic moment of the alloy reveals that the addition of Y leads to hybridization between Y-4d and Fe-3d orbitals, resulting in a reduction in ferromagnetic coupling between Fe atoms. This subsequently reduces the magnetic moment of Fe atoms as well as the total magnetic moment of the system, which is consistent with experimental results. The results could help understand the relationship between atomic structure and magnetic property,and providing valuable insights for enhancing the performance of metallic glasses in industrial applications.
基金Project supported by the National Science Foundation for 0utstanding Young Scientists of China （Grant No 50125101）.
文摘Pr-based bulk metallic amorphous （BMA） rods （Pr60Ni30Al10） and Al-based amorphous ribbons （Al87Ni10Pr3） have been prepared by using copper mould casting and single roller melt-spun techniques, respectively. Thermal parameters deduced from differential scanning calorimeter （DSC） indicate that the glass-forming ability （GFA） of Pr60Ni30Al10 BMA rod is far higher than that of Al87Ni10Pr3 ribbon. A comparative study about the differences in structure between the two kinds of glass-forming alloys, superheated viscosity and crystallization are also made. Compared with the amorphous alloy Al87Ni10Pr3, the BMA alloy Pr60Ni30Al10 shows high thermal stability and large viscosity, small diffusivity at the same superheated temperatures. The results of x-Ray diffraction （XRD） and transmission electron microscope （TEM） show the pronounced difference in structure between the two amorphous alloys. Together with crystallization results, the main structure compositions of the amorphous samples are confirmed. It seems that the higher the GFA, the more topological type clusters in the Pr-Ni-Al amorphous alloys, the GFAs of the present glass-forming alloys are closely related to their structures.
