Crystal nucleation and growth in Pd-Ni alloys: a molecular simulation study

被引:14
|
作者
Watson, Kyle D. [1 ]
Nguelo, S. E. Tatsinkou [1 ]
Desgranges, C. [1 ]
Delhommelle, J. [1 ]
机构
[1] Univ N Dakota, Dept Chem, Grand Forks, ND 58201 USA
来源
CRYSTENGCOMM | 2011年 / 13卷 / 04期
基金
美国国家科学基金会;
关键词
MAGNETIC-PROPERTIES; COMBINING RULES; CROSS-NUCLEATION; CLUSTERS; SURFACE; CRYSTALLIZATION; HYDROGENATION; SEGREGATION; MECHANISM; CATALYSTS;
D O I
10.1039/c0ce00368a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Using molecular simulation methods, we determine the microscopic mechanisms underlying crystal nucleation and growth (up to crystallites of a 2.5 nm radius) in various Pd-Ni alloys under ambient pressure. For all compositions, the critical nucleus is predominantly of the face-centered cubic structure. The concentration in Pd is higher in the nucleus than in the liquid alloy. However, our results show that the structure of the critical nucleus strongly depends on the composition. Increasing the mole fraction in Ni in the alloy leads to a decrease in the face-centered cubic character of the critical nucleus. Simulations of the growth of critical nuclei into large post-critical nuclei show that these trends also govern crystal growth of Pd-Ni. Throughout growth, the concentration in Pd in the nuclei always remains higher than in the liquid alloy. We also observe two different growth mechanisms. When the Pd mole fraction is greater than 0.5, we obtain large face-centered cubic post-critical nuclei with a few stacking faults. On the contrary, when Ni is predominant, the post-critical nuclei rapidly lose their structural identity during crystal growth, leading to highly polycrystalline nuclei.
引用
收藏
页码:1132 / 1140
页数:9
相关论文
共 50 条
  • [21] GIANT MOMENTS AND PRESSURE EFFECTS IN PD-NI ALLOYS
    BEILLE, J
    CHOUTEAU, G
    JOURNAL OF PHYSICS F-METAL PHYSICS, 1975, 5 (04): : 721 - 731
  • [22] THERMOPOWER OF PD-NI ALLOYS NEAR CRITICAL CONCENTRATION
    FOILES, CL
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1977, 22 (03): : 333 - 333
  • [23] CRITICAL CONCENTRATION FOR ONSET OF FERROMAGNETISM IN PD-NI ALLOYS
    MURANI, AP
    TARI, A
    COLES, BR
    JOURNAL OF PHYSICS F-METAL PHYSICS, 1974, 4 (10): : 1769 - 1781
  • [24] LOW-TEMPERATURE ELECTRICAL RESISTIVITY OF PD AND PD-NI ALLOYS
    SCHINDLE.AI
    COLES, BR
    JOURNAL OF APPLIED PHYSICS, 1968, 39 (2P2) : 956 - &
  • [25] EXCHANGE AND ISOMERIZATION OF BUT-1-ENE ON SUPPORTED PD, NI, AND PD-NI ALLOYS
    MINTSAEYA, V
    HILAIRE, L
    TOUROUDE, R
    GAULT, FG
    MORAWECK, B
    RENOUPREZ, A
    JOURNAL OF CATALYSIS, 1982, 76 (01) : 169 - 181
  • [26] SPIN PARAMAGNETIC SUSCEPTIBILITIES OF PD-NI, PT-NI AND PD-PT ALLOYS
    KATO, T
    SHIMIZU, M
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1972, 33 (02) : 363 - &
  • [27] FIELD-DEPENDENCE OF THE STONER FACTOR IN PD-NI ALLOYS
    ROELAND, LW
    WOLFRAT, JC
    MAK, DK
    SPRINGFORD, M
    JOURNAL OF PHYSICS F-METAL PHYSICS, 1982, 12 (12): : L267 - L272
  • [28] EFFECT OF HYDROSTATIC PRESSURES ON CURIE TEMPERATURE IN PD-NI ALLOYS
    TATSUMOTO, E
    FUJIWARA, H
    OKAMOTO, T
    FUJII, H
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1968, 25 (06) : 1734 - +
  • [29] EFFECT OF PRESSURE ON ELECTRICAL RESISTIVITY OF DILUTE PD-NI ALLOYS
    HARRIS, R
    ZUCKERMANN, MJ
    PHYSICAL REVIEW B, 1973, 8 (05) : 2360 - 2361
  • [30] Charge-response of magnetization in nanoporous Pd-Ni alloys
    Ghosh, Sadhan
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2011, 323 (05) : 552 - 556