The rapid solidification processes of liquid Cu56Zr44 alloys at different cooling rates （γ） were simulated by a molecular dynamics （MD） method. In order to assess the influence of cooling rate on the clustering t...The rapid solidification processes of liquid Cu56Zr44 alloys at different cooling rates （γ） were simulated by a molecular dynamics （MD） method. In order to assess the influence of cooling rate on the clustering tendency and degree towards icosahedrons, a ten-indices＇ cluster-type index method was suggested to characterize the local atomic structures in the super-cooled liquid and the rapidly solidified solid. And their clustering and ordering degrees as well as the packing density of ieosahedral clusters were also evaluated by an icosahedral clustering degree （fI）, the chemical order parameter （ηαβ） and densification coefficients （D0, DI and DIS）, respectively. Results show that the main local atomic configurations in Cu56Zr44 alloy system are Z12 clusters centered by Cu, and most of which are （12 0 12 0 0 0 0 0 0 0） standard icosahedra and （12 0 8 0 0 0 2 2 0 0） as well as （12 2 8 2 0 0 0 0 0 0） defective icosahedra. Below glass transition temperature （Tg）, these icosahedral clusters will be coalesced to various icosahedral medium-range orders （IMROs） by IS linkages, namely, icosahedral bond, and their number N, size n, order parameter ηαβ as well as spatial distributions vary with y. As the cooling rate exceeds the critical value （γc） at which a glassy transition can take place, a lower cooling rate, e.g., γ1=10^1K/ns, is demonstrated to be favorable to uplift the number of icosahedra and enlarge the size of IMROs compared with the higher cooling rates, e.g., γ5=10^5 K/ns, and their packing density and clustering degree towards icosahedra in the rapidly solidified solid can also benefit from the slow cooling process.展开更多
To date,there is still a lack of a comprehensive explanation for caged dynamics which is regarded as one of the intricate dynamic behaviors in amorphous alloys.This study focuses on Pd_(82)Si_(18)as the research objec...To date,there is still a lack of a comprehensive explanation for caged dynamics which is regarded as one of the intricate dynamic behaviors in amorphous alloys.This study focuses on Pd_(82)Si_(18)as the research object to further elucidate the underlying mechanism of caged dynamics from multiple perspectives,including the cage's lifetime,atomic local environment,and atomic potential energy.The results reveal that Si atoms exhibit a pronounced cage effect due to the hindrance of Pd atoms,resulting in an anomalous peak in the non-Gaussian parameters.An in-depth investigation was conducted on the caged dynamics differences between fast and slow Si atoms.In comparison to fast Si atoms,slow Si atoms were surrounded by more Pd atoms and occupied lower potential energy states,resulting in smaller diffusion displacements for the slow Si atoms.Concurrently,slow Si atoms tend to be in the centers of smaller clusters with coordination numbers of 9 and 10.During the isothermal relaxation process,clusters with coordination numbers 9 and 10 have longer lifetimes,suggesting that the escape of slow Si atoms from their cages is more challenging.The findings mentioned above hold significant implications for understanding the caged dynamics.展开更多
采用分子动力学方法,对高压条件下液态Pd 82 Si 18合金快凝过程进行了模拟研究,并采用双体分布函数、Honeycutt-Andersen键对指数、原子团类型指数等方法表征和分析了快凝合金的微结构特征.结果发现:随着压力增加,玻璃合金中低配位数(Z...采用分子动力学方法,对高压条件下液态Pd 82 Si 18合金快凝过程进行了模拟研究,并采用双体分布函数、Honeycutt-Andersen键对指数、原子团类型指数等方法表征和分析了快凝合金的微结构特征.结果发现:随着压力增加,玻璃合金中低配位数(Z≤11)的Kasper团簇数目显著减少,而高配位数(Z≥12)的Kasper团簇及其变形结构的数目大幅增加,当压力超过10 GPa玻璃合金中的(112/14418/15511/1661)团簇取代了(102/14418/1551)团簇的主导地位.提高压力能显著增加玻璃合金中高配位数(Z≥12)Kasper团簇铰链的中程序(MRO)数目,但低配位数(Z≤11)Kasper团簇仍主要形成共享顶点原子的扩展团簇.遗传跟踪分析发现,压力能够显著提高Kasper团簇的阶段遗传分数和遗传起始温度,增强了快凝Pd 82 Si 18合金的玻璃形成能力.展开更多
NiAl纳米颗粒具有较高的能量密度和良好的高温力学性能,铝吸附原子在不同镍基表面上的扩散行为与不同扩散机制对铝在镍基表面沉积生长的影响有待进一步阐明.本文通过采用肘弹性带和分子动力学结合嵌入原子势的方法,系统地研究了单个铝...NiAl纳米颗粒具有较高的能量密度和良好的高温力学性能,铝吸附原子在不同镍基表面上的扩散行为与不同扩散机制对铝在镍基表面沉积生长的影响有待进一步阐明.本文通过采用肘弹性带和分子动力学结合嵌入原子势的方法,系统地研究了单个铝吸附原子在镍基表面的扩散行为和纳米颗粒团簇在十面体(DEC)、立方八面体(CUB)和二十面体(ICO)结构上的生长.研究结果表明:Al吸附原子在三种Ni基底上表面扩散的交换与跳跃两种机制,最低的Ehrlich-Schwoebel(ES)势垒为0.38 eV(交换CUB{111}→100})、0.52 eV(交换DEC{111}→100})和0.52 e V(跳跃ICO{111}→111}),从{111}面扩散到{100}面主要以交换机制为主,而相邻两个{111}面之间的扩散则以跳跃机制为主.沉积的铝原子首先倾向于扩散到台阶边缘和顶点附近.随着Al原子数量的增加,沉积的Al原子开始聚集.对于Ni团簇上的Al原子,在较低温度下在镍基底表面沉积Al原子,可以获得良好的Ni核/Al壳结构.对于二十面体结构基底,其对应的核壳团簇的缺陷数最小,随后为十面体结构和八面体结构.随着生长温度的增加NiAl纳米粒子的表面逐渐开始合金化.展开更多
采用分子动力学(MD)方法模拟研究了Pd 100- x Si x ( x =10,15,18,19,20,25,30)在冷速为1×10 11 K/s时的快凝过程,并通过扩展团簇类型指数法(CTIM)对快凝过程中各成分的局域原子结构进行了表征.研究结果发现:Si原子浓度能显著影响...采用分子动力学(MD)方法模拟研究了Pd 100- x Si x ( x =10,15,18,19,20,25,30)在冷速为1×10 11 K/s时的快凝过程,并通过扩展团簇类型指数法(CTIM)对快凝过程中各成分的局域原子结构进行了表征.研究结果发现:Si原子浓度能显著影响金属玻璃中的团簇的种类和数目,Si原子含量越低团簇种类越少,特征团簇的数目增多,合金的有序度增强;配位数 Z >12的非特征团簇能够以IS连接形成少量的中程序MRO,并随Si原子浓度增加而减少.对非晶形成起重要作用的Z9、Z10、Z11标准Kasper团簇,主要形成VS、ES、FS连接模式的扩展团簇,而且各团簇以及彼此之间形成扩展团簇的数目与Pd 100- x Si x 合金的 T rg 有很好的对应关系.展开更多
The heredity of clusters in rapidly cooled(Zr_(50)Cu_(50))_(100-x)Al_x melts and its correlation with glass-forming ability(GFA)are studied via molecular dynamics simulations.Pair distribution function and the largest...The heredity of clusters in rapidly cooled(Zr_(50)Cu_(50))_(100-x)Al_x melts and its correlation with glass-forming ability(GFA)are studied via molecular dynamics simulations.Pair distribution function and the largest standard cluster(LSC)are adopted to characterize the local atomic structures in the(Zr_(50)Cu_(50))_(100-x)Al_(x)systems.The[12/555]icosahedra and their medium-range order(IMRO)play an important role in forming(Zr_(50)Cu_(50))_(100-x)Al_(x)metallic glasses(MGs).The fraction of[12/555],the number of IMRO,and the maximum size of IMRO in MGs increase significantly with increasing x.A tracking study further reveals that the configuration heredity of icosahedral clusters starts from supercooled liquids.No direct correlation exists between the GFA and the onset temperature of continuous or stated heredity.Instead,a larger hereditary supercooled degree of icosahedra matches with better GFA of Al-doped Zr_(50)Cu_(50)alloys.展开更多
The sintering-alloying processes of nickel(Ni),iron(Fe),and magnesium(Mg) with aluminum(Al) nanoparticles were studied by molecular dynamics simulation with the analytic embedded-atom model(AEAM) potential.Potential e...The sintering-alloying processes of nickel(Ni),iron(Fe),and magnesium(Mg) with aluminum(Al) nanoparticles were studied by molecular dynamics simulation with the analytic embedded-atom model(AEAM) potential.Potential energy,mean heterogeneous coordination number NAB,and surface atomic number Nsurf-A were used to monitor the sintering-reaction processes.The effects of surface segregation,heat of formation,and melting point on the sinteringalloying processes were discussed.Results revealed that sintering proceeded in two stages.First,atoms with low surface energy diffused onto the surface of atoms with high surface energy;second,metal atoms diffused with one another with increased system temperature to a threshold value.Under the same initial conditions,the sintering reaction rate of the three systems increased in the order MgAl <FeAl <NiAl.Depending on the initial reaction temperature,the final core-shell(FeAl and MgAl) and alloyed(NiAl and FeAl) nanoconfigurations can be observed.展开更多
基金Project(51071065)supported by the National Natural Science Foundation of ChinaProject(20100161110001)supported by the Specialized Research Fund for the Doctoral Program of Higher Education of China
文摘The rapid solidification processes of liquid Cu56Zr44 alloys at different cooling rates （γ） were simulated by a molecular dynamics （MD） method. In order to assess the influence of cooling rate on the clustering tendency and degree towards icosahedrons, a ten-indices＇ cluster-type index method was suggested to characterize the local atomic structures in the super-cooled liquid and the rapidly solidified solid. And their clustering and ordering degrees as well as the packing density of ieosahedral clusters were also evaluated by an icosahedral clustering degree （fI）, the chemical order parameter （ηαβ） and densification coefficients （D0, DI and DIS）, respectively. Results show that the main local atomic configurations in Cu56Zr44 alloy system are Z12 clusters centered by Cu, and most of which are （12 0 12 0 0 0 0 0 0 0） standard icosahedra and （12 0 8 0 0 0 2 2 0 0） as well as （12 2 8 2 0 0 0 0 0 0） defective icosahedra. Below glass transition temperature （Tg）, these icosahedral clusters will be coalesced to various icosahedral medium-range orders （IMROs） by IS linkages, namely, icosahedral bond, and their number N, size n, order parameter ηαβ as well as spatial distributions vary with y. As the cooling rate exceeds the critical value （γc） at which a glassy transition can take place, a lower cooling rate, e.g., γ1=10^1K/ns, is demonstrated to be favorable to uplift the number of icosahedra and enlarge the size of IMROs compared with the higher cooling rates, e.g., γ5=10^5 K/ns, and their packing density and clustering degree towards icosahedra in the rapidly solidified solid can also benefit from the slow cooling process.
基金Project supported by the National Natural Science Foundation of China (Grant No.51701071)the Natural Science Foundation of Hunan Province,China (Grant Nos.2022JJ50115 and 2021JJ30179)the Research Foundation of the Education Bureau of Hunan Province,China (Grant No.22A0522)。
文摘To date,there is still a lack of a comprehensive explanation for caged dynamics which is regarded as one of the intricate dynamic behaviors in amorphous alloys.This study focuses on Pd_(82)Si_(18)as the research object to further elucidate the underlying mechanism of caged dynamics from multiple perspectives,including the cage's lifetime,atomic local environment,and atomic potential energy.The results reveal that Si atoms exhibit a pronounced cage effect due to the hindrance of Pd atoms,resulting in an anomalous peak in the non-Gaussian parameters.An in-depth investigation was conducted on the caged dynamics differences between fast and slow Si atoms.In comparison to fast Si atoms,slow Si atoms were surrounded by more Pd atoms and occupied lower potential energy states,resulting in smaller diffusion displacements for the slow Si atoms.Concurrently,slow Si atoms tend to be in the centers of smaller clusters with coordination numbers of 9 and 10.During the isothermal relaxation process,clusters with coordination numbers 9 and 10 have longer lifetimes,suggesting that the escape of slow Si atoms from their cages is more challenging.The findings mentioned above hold significant implications for understanding the caged dynamics.
文摘采用分子动力学方法,对高压条件下液态Pd 82 Si 18合金快凝过程进行了模拟研究,并采用双体分布函数、Honeycutt-Andersen键对指数、原子团类型指数等方法表征和分析了快凝合金的微结构特征.结果发现:随着压力增加,玻璃合金中低配位数(Z≤11)的Kasper团簇数目显著减少,而高配位数(Z≥12)的Kasper团簇及其变形结构的数目大幅增加,当压力超过10 GPa玻璃合金中的(112/14418/15511/1661)团簇取代了(102/14418/1551)团簇的主导地位.提高压力能显著增加玻璃合金中高配位数(Z≥12)Kasper团簇铰链的中程序(MRO)数目,但低配位数(Z≤11)Kasper团簇仍主要形成共享顶点原子的扩展团簇.遗传跟踪分析发现,压力能够显著提高Kasper团簇的阶段遗传分数和遗传起始温度,增强了快凝Pd 82 Si 18合金的玻璃形成能力.
文摘NiAl纳米颗粒具有较高的能量密度和良好的高温力学性能,铝吸附原子在不同镍基表面上的扩散行为与不同扩散机制对铝在镍基表面沉积生长的影响有待进一步阐明.本文通过采用肘弹性带和分子动力学结合嵌入原子势的方法,系统地研究了单个铝吸附原子在镍基表面的扩散行为和纳米颗粒团簇在十面体(DEC)、立方八面体(CUB)和二十面体(ICO)结构上的生长.研究结果表明:Al吸附原子在三种Ni基底上表面扩散的交换与跳跃两种机制,最低的Ehrlich-Schwoebel(ES)势垒为0.38 eV(交换CUB{111}→100})、0.52 eV(交换DEC{111}→100})和0.52 e V(跳跃ICO{111}→111}),从{111}面扩散到{100}面主要以交换机制为主,而相邻两个{111}面之间的扩散则以跳跃机制为主.沉积的铝原子首先倾向于扩散到台阶边缘和顶点附近.随着Al原子数量的增加,沉积的Al原子开始聚集.对于Ni团簇上的Al原子,在较低温度下在镍基底表面沉积Al原子,可以获得良好的Ni核/Al壳结构.对于二十面体结构基底,其对应的核壳团簇的缺陷数最小,随后为十面体结构和八面体结构.随着生长温度的增加NiAl纳米粒子的表面逐渐开始合金化.
文摘采用分子动力学(MD)方法模拟研究了Pd 100- x Si x ( x =10,15,18,19,20,25,30)在冷速为1×10 11 K/s时的快凝过程,并通过扩展团簇类型指数法(CTIM)对快凝过程中各成分的局域原子结构进行了表征.研究结果发现:Si原子浓度能显著影响金属玻璃中的团簇的种类和数目,Si原子含量越低团簇种类越少,特征团簇的数目增多,合金的有序度增强;配位数 Z >12的非特征团簇能够以IS连接形成少量的中程序MRO,并随Si原子浓度增加而减少.对非晶形成起重要作用的Z9、Z10、Z11标准Kasper团簇,主要形成VS、ES、FS连接模式的扩展团簇,而且各团簇以及彼此之间形成扩展团簇的数目与Pd 100- x Si x 合金的 T rg 有很好的对应关系.
基金the National Natural Science Foundation of China(Grant No.51701071)the Natural Science Foundation of Hunan Province,China(Grant Nos.2018JJ3100 and 2018JJ2078)the Project of the Hunan Educational Department,China(Grant No.19B122)。
文摘The heredity of clusters in rapidly cooled(Zr_(50)Cu_(50))_(100-x)Al_x melts and its correlation with glass-forming ability(GFA)are studied via molecular dynamics simulations.Pair distribution function and the largest standard cluster(LSC)are adopted to characterize the local atomic structures in the(Zr_(50)Cu_(50))_(100-x)Al_(x)systems.The[12/555]icosahedra and their medium-range order(IMRO)play an important role in forming(Zr_(50)Cu_(50))_(100-x)Al_(x)metallic glasses(MGs).The fraction of[12/555],the number of IMRO,and the maximum size of IMRO in MGs increase significantly with increasing x.A tracking study further reveals that the configuration heredity of icosahedral clusters starts from supercooled liquids.No direct correlation exists between the GFA and the onset temperature of continuous or stated heredity.Instead,a larger hereditary supercooled degree of icosahedra matches with better GFA of Al-doped Zr_(50)Cu_(50)alloys.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11572124 and 51871096)the Natural Science Foundation of Hunan Province of China(Grant Nos.2018JJ4044 and 2018JJ3100).
文摘The sintering-alloying processes of nickel(Ni),iron(Fe),and magnesium(Mg) with aluminum(Al) nanoparticles were studied by molecular dynamics simulation with the analytic embedded-atom model(AEAM) potential.Potential energy,mean heterogeneous coordination number NAB,and surface atomic number Nsurf-A were used to monitor the sintering-reaction processes.The effects of surface segregation,heat of formation,and melting point on the sinteringalloying processes were discussed.Results revealed that sintering proceeded in two stages.First,atoms with low surface energy diffused onto the surface of atoms with high surface energy;second,metal atoms diffused with one another with increased system temperature to a threshold value.Under the same initial conditions,the sintering reaction rate of the three systems increased in the order MgAl <FeAl <NiAl.Depending on the initial reaction temperature,the final core-shell(FeAl and MgAl) and alloyed(NiAl and FeAl) nanoconfigurations can be observed.
