Atomistic calculations of hydrogen loading in palladium

被引:24
作者
Lee, MW [1 ]
Wolf, RJ [1 ]
Ray, JR [1 ]
机构
[1] CLEMSON UNIV,DEPT PHYS & ASTRON,CLEMSON,SC 29634
关键词
hydrogen loading; palladium; Monte Carlo method;
D O I
10.1016/0925-8388(95)01812-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Hydrogen loading on nanometer-size palladium clusters and defect crystals are simulated by the Monte Carlo method. The pressure-composition isotherms are calculated. In contrast with simulations of bulk samples, the clusters show no evidence of a phase transformation. Simulation shows that hydrogen is loaded on the surface first and then the interior of the cluster. This behavior is related to the observed narrowing of the plateau in the phase boundary of the pressure-composition phase diagram of nanocrystalline palladium.
引用
收藏
页码:343 / 346
页数:4
相关论文
共 13 条
[1]   EMBEDDED-ATOM METHOD - DERIVATION AND APPLICATION TO IMPURITIES, SURFACES, AND OTHER DEFECTS IN METALS [J].
DAW, MS ;
BASKES, MI .
PHYSICAL REVIEW B, 1984, 29 (12) :6443-6453
[2]   SEMIEMPIRICAL, QUANTUM-MECHANICAL CALCULATION OF HYDROGEN EMBRITTLEMENT IN METALS [J].
DAW, MS ;
BASKES, MI .
PHYSICAL REVIEW LETTERS, 1983, 50 (17) :1285-1288
[3]   NARROWING OF THE PALLADIUM-HYDROGEN MISCIBILITY GAP IN NANOCRYSTALLINE PALLADIUM [J].
EASTMAN, JA ;
THOMPSON, LJ ;
KESTEL, BJ .
PHYSICAL REVIEW B, 1993, 48 (01) :84-92
[4]  
FRIESKE H, 1973, BER BUNSEN PHYS CHEM, V77, P48
[5]  
MOODY NR, 1991, MATR RES SOC S P, V229, P1
[6]   SEGREGATION AND DIFFUSION OF HYDROGEN IN GRAIN-BOUNDARIES OF PALLADIUM [J].
MUTSCHELE, T ;
KIRCHHEIM, R .
SCRIPTA METALLURGICA, 1987, 21 (02) :135-140
[7]   HYDROGEN AS A PROBE FOR THE AVERAGE THICKNESS OF A GRAIN-BOUNDARY [J].
MUTSCHELE, T ;
KIRCHHEIM, R .
SCRIPTA METALLURGICA, 1987, 21 (08) :1101-1104
[8]   MONTE-CARLO SIMULATIONS AT CONSTANT CHEMICAL-POTENTIAL AND PRESSURE [J].
RAY, JR ;
WOLF, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (03) :2263-2267
[9]   SMALL-ANGLE NEUTRON-SCATTERING FROM NANOCRYSTALLINE PALLADIUM AS A FUNCTION OF ANNEALING [J].
SANDERS, PG ;
WEERTMAN, JR ;
BARKER, JG ;
SIEGEL, RW .
SCRIPTA METALLURGICA ET MATERIALIA, 1993, 29 (01) :91-96
[10]   LIGHT SCATTERING IN MULTI-COMPONENT SYSTEMS [J].
STOCKMAYER, WH .
JOURNAL OF CHEMICAL PHYSICS, 1950, 18 (01) :58-61