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国家自然科学基金(51131003)

作品数:5 被引量:6H指数:2
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第一性原理研究Pt-Zr系统中化合物的生成焓/体模量与原子体积的线性相关性(英文)被引量:2
2013年
通过第一性原理的计算方法,研究118种不同结构的Pt-Zr中间化合物,并选取相关的物理性能,如结构稳定性、晶格常数、生成焓、弹性常数以及体模量等进行计算。根据计算得出的生成焓信息,绘制Pt-Zr系统的基态能量曲线。计算得到的物理相关信息为未来的热力学计算和原子尺度模拟提供基础数据。在选取的Pt-Zr化合物中,存在两组线性相关关系:生成焓与原子体积成正线性相关,而体模量与原子体积成负线性相关关系。
白雪李家好戴叶柳百新
关键词:热学性能弹性性能第一性原理计算生成焓
Effect of Cu content on the glass forming ability of Cu-Zr-Ti system studied by ion beam mixing被引量:1
2015年
Based on the Cu-Zr-Ti ternary phase diagram,four sets of Cu-Zr-Ti multilayered films with various compositions of Cu20Zr36Ti44,Cu36Zr31Ti33,Cu49Zr24Ti27,and Cu67Zr16Ti17 were prepared and then the ion beam mixing was carried out.It turned out that the increase of Cu content doesn't always have a positive effect on the glass forming ability.The glass forming ability of Cu49Zr24Ti27 was degraded due to the appearance of a Cs Cl-type B2 structure Cu Zr phase in the eutectic region.The experimental observations justify the existence of the Cu Zr phase under the non-equilibrium condition.Possible formation mechanisms for the crystalline phase were also discussed in terms of the atomic collision theory.
WANG Yuan YuWANG QiLIU Bai Xin
关键词:玻璃形成能力离子束混合三元相图
Different atomic structures observed from ternary Ni-Nb-Ta metallic glasses obtained by ion beam mixing被引量:1
2013年
Four sets of ternary Ni-Nb-Ta multilayered samples with overall compositions of Ni69Nb8Ta23,Ni55Nb13Ta32,Ni42Nb16Ta42 and Ni29Nb18Ta53,respectively were prepared and subjected to 185 keV xenon ion beam mixing.The experimental results showed that in the four Ni-Nb-Ta multilayered samples,metallic glasses could all be obtained at appropriate doses,supporting the prediction directly from a proven realistic Ni-Nb-Ta interatomic potential through molecular dynamics simulations,and that two different atomic structures were observed,as in the corresponding selected area diffraction patterns,the locations of the diffused bands reflected from the metallic glass phases were observed at different angles for the Ni69Nb8Ta23 and Ni29Nb18Ta53 metallic glasses.Interestingly,Voronoi tellessation analysis indicated that the observed difference in atomic structures could be attributed to the distinct coordinate number spectra,i.e.,the spectrum of the Ni69Nb8Ta23 metallic glass has its coordinate number(CN) equal to 13 as dominating atomic configuration(with a weight of about 27%),whereas for the Ni29Nb18Ta53 metallic glass,CN=14 is the dominating atomic configuration(also about 27%).Moreover,the distinct atomic configurations of the obtained Ni-Nb-Ta metallic glasses could be correlated to the structures of the constituent metals of the ternary Ni-Nb-Ta system,as the first neighbor of fcc is 12 and the sum of the first and second neighbors of bcc is 14,implying the structural heredity did play a role in metallic glass formation.
WANG YuanYuLIU JianBoDAI YeLIU BaiXin
关键词:金属玻璃离子束混合原子间VORONOI
Metallic glass formation in the ternary Ni-Nb-Mo system by ion beam mixing被引量:2
2012年
Glass forming ability of the ternary Ni-Nb-Mo system was studied by ion beam mixing of the Ni-Nb-Mo multilayered films.In the experiment,metallic glasses i.e.amorphous alloys were formed in the Ni51Nb19Mo30,Ni52Nb35Mo13,Ni61Nb15Mo24 and Ni72Nb20Mo8 multilayered films,while only solid solutions were obtained in the Ni24Nb29Mo47 and Ni26Nb53Mo21 multilayered films.It turned out that the Ni concentration played a dominating role in affecting the glass-forming ability of the system.Besides,thermodynamic calculations predicted a favored composition region for metallic glass formation,matching well with the observations from ion beam mixing.
LI YangWANG TongLeDING NingLIU JianBoLIU BaiXin
关键词:离子束混合金属玻璃玻璃形成能力热力学计算
First Principles Study of Structural Stability and Magnetic Property of Non-equilibrium Co–Mo Alloys
2014年
First principles calculations are carried out to investigate the structural stability of several non-equilibrium intermetallic phases in the cobalt(Co)–Mo system using spin polarized projected augmented-wave potentials. It is revealed that the Co3Mo, CoMo, and CoMo3 alloys are energetically favored to be in D019, B11, and A15 structures, respectively,and that the magnetic moments of Co atoms would decrease rapidly with an increasing percentage of Mo content and would most probably disappear when the content of Mo is no less than 50 at%. Generally, the calculated results in the present work match well with the available experimental observations.
Shunning LiBaixin LiuJianbo Liu
关键词:第一原理计算CMOCO
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