Total-energy study of hydrogen ordering in PdHx (0<=x<=1)

Citation:
Wang, Y, Sun SN, Chou MY.  1996.  Total-energy study of hydrogen ordering in PdHx (0<=x<=1), Jan. Physical Review B. 53:1-4., Number 1

Abstract:

We studied total energies of various ordered structures of PdHx (in which hydrogen occupies the octahedral sites within the fee Pd lattice) using the pseudopotential method and a plane-wave basis within the local-density-functional approximation. The structures considered include the (420)-plane ordering of hydrogen atoms at different concentrations. For x greater than or equal to 1/2 we found that the NiMo- and Ni4Mo (D1(a))-type structures at x=1/2 and x=4/5, respectively, were energetically favored phases, in agreement with the superlattice reflections found in previous neutron-scattering measurements. For the intermediate concentrations, linear variation of the formation energy as a function of x in several (420)-ordered structures explained the observed short-range order. In contrast to an earlier proposal, we did not find the Fermi surface imaging effect responsible in this case. The overall energy variation in different phases indicates the importance of going beyond pairwise interactions between interstitial hydrogen atoms in this system.

Notes:

ISI Document Delivery No.: TR041Times Cited: 20Cited Reference Count: 43Cited References: SUN SN, 1994, PHYS REV B, V49, P6481, DOI 10.1103/PhysRevB.49.6481 ANDRE G, 1992, PHYS REV B, V46, P8644, DOI 10.1103/PhysRevB.46.8644 ELSASSER C, 1992, J PHYS-CONDENS MAT, V4, P5207, DOI 10.1088/0953-8984/4/22/018 KLEIN BM, 1992, PHYS REV B, V45, P12405, DOI 10.1103/PhysRevB.45.12405 LU ZW, 1991, PHYS REV B, V44, P512, DOI 10.1103/PhysRevB.44.512 ELSASSER C, 1991, PHYSICA B, V172, P217, DOI 10.1016/0921-4526(91)90434-G TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993 ELSASSER C, 1991, PHYS REV B, V44, P1037 MANCHESTER FD, 1990, METAL HYDROGEN SYSTE LAM PK, 1989, PHYS REV LETT, V63, P1895, DOI 10.1103/PhysRevLett.63.1895 WANG XW, 1989, PHYS REV B, V40, P5822, DOI 10.1103/PhysRevB.40.5822 SUN Z, 1989, PHYS REV LETT, V63, P59, DOI 10.1103/PhysRevLett.63.59 SCHLAPBACH L, 1988, HYDROGEN INTERMETALL, V1 WEI SH, 1987, PHYS REV B, V36, P4163, DOI 10.1103/PhysRevB.36.4163 SWITENDICK AC, 1987, J LESS-COMMON MET, V130, P249, DOI 10.1016/0022-5088(87)90116-0 WICKE E, 1987, J LESS-COMMON MET, V130, P351, DOI 10.1016/0022-5088(87)90129-9 BLASCHKO O, 1984, J LESS-COMMON MET, V100, P307, DOI 10.1016/0022-5088(84)90071-7 BLASCHKO O, 1984, PHYS REV B, V29, P5187, DOI 10.1103/PhysRevB.29.5187 CHAN CT, 1983, PHYS REV B, V27, P3325, DOI 10.1103/PhysRevB.27.3325 FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480 BOND RA, 1982, J PHYS F MET PHYS, V12, P597, DOI 10.1088/0305-4608/12/4/003 BLASCHKO O, 1981, PHYS REV B, V24, P6486, DOI 10.1103/PhysRevB.24.6486 BLASCHKO O, 1981, PHYS REV B, V24, P277, DOI 10.1103/PhysRevB.24.277 ELLIS TE, 1979, PHYS REV LETT, V42, P456, DOI 10.1103/PhysRevLett.42.456 ALEFELD G, 1978, HYDROGEN METALS ALEFELD G, 1978, HYDROGEN METALS, V2, P73 ANDERSON IS, 1978, PHYS LETT A, V68, P249, DOI 10.1016/0375-9601(78)90819-8 ANDERSON IS, 1978, J PHYS C SOLID STATE, V11, pL381, DOI 10.1088/0022-3719/11/9/005 BEAUDRY BJ, 1978, HDB PHYSICS CHEM RAR KANAMORI J, 1977, J PHYSIQUE, V38, P274 JACOBS JK, 1976, J LESS-COMMON MET, V49, P67, DOI 10.1016/0022-5088(76)90026-6 JACOBS JK, 1972, BERICH BUNSEN GESELL, V76, P827 HEDIN L, 1971, J PHYS PART C SOLID, V4, P2064, DOI 10.1088/0022-3719/4/14/022 ZEPEDA S, 1971, J LOW TEMP PHYS, V4, P127, DOI 10.1007/BF00628385 HO NS, 1969, J CHEM PHYS, V51, P5437, DOI 10.1063/1.1671968 SKOSKIEW.T, 1968, PHYS STATUS SOLIDI, V30, pK33, DOI 10.1002/pssb.19680300155 ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5 HOHENBERG P, 1965, PHYS REV A, V140, P1133 HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864 NACE DM, 1957, J AM CHEM SOC, V79, P3527 WORSHAM JE, 1957, J PHYS CHEM SOLIDS, V3, P303, DOI 10.1016/0022-3697(57)90033-1 Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244 SCHINDLER A, UNPUBWang, Y Sun, SN Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK

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