@article {1378,
	title = {1ST-PRINCIPLES STUDY OF HYDROGEN ORDERING IN BETA-YH2+X},
	journal = {Physical Review B},
	volume = {49},
	number = {10},
	year = {1994},
	note = {<p>ISI Document Delivery No.: NB507Times Cited: 24Cited Reference Count: 43Cited References:      SUN SN, 1993, SURF SCI, V280, P415, DOI 10.1016/0039-6028(93)90694-F     ANDRE G, 1992, PHYS REV B, V46, P8644, DOI 10.1103/PhysRevB.46.8644     ASTA M, 1992, PHYS REV B, V46, P5055, DOI 10.1103/PhysRevB.46.5055     DAOU JN, 1992, PHYS REV B, V45, P10907, DOI 10.1103/PhysRevB.45.10907     WANG Y, 1991, PHYS REV B, V44, P10339, DOI 10.1103/PhysRevB.44.10339     SANCHEZ JM, 1991, PHYS REV B, V44, P5411, DOI 10.1103/PhysRevB.44.5411     LU ZW, 1991, PHYS REV B, V44, P512, DOI 10.1103/PhysRevB.44.512     VAJDA P, 1991, PHYS REV LETT, V66, P3176, DOI 10.1103/PhysRevLett.66.3176     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     BECKER JD, 1991, MATER RES SOC S P, V213, P133     BURGER JP, 1991, J PHYS CHEM SOLIDS, V52, P779, DOI 10.1016/0022-3697(91)90076-C     WEI SH, 1990, PHYS REV B, V41, P8240, DOI 10.1103/PhysRevB.41.8240     VAJDA P, 1990, EUROPHYS LETT, V11, P567, DOI 10.1209/0295-5075/11/6/014     SHINAR J, 1990, PHYS REV LETT, V64, P563, DOI 10.1103/PhysRevLett.64.563     SLUITER M, 1989, PHYS REV B, V40, P11215, DOI 10.1103/PhysRevB.40.11215     WILLE LT, 1989, PHYS REV B, V40, P6931, DOI 10.1103/PhysRevB.40.6931     FERREIRA LG, 1989, PHYS REV B, V40, P3197, DOI 10.1103/PhysRevB.40.3197     BERERA A, 1989, PHYS REV B, V39, P6727, DOI 10.1103/PhysRevB.39.6727     SHINAR J, 1988, PHYS REV B, V37, P2066, DOI 10.1103/PhysRevB.37.2066     WEI SH, 1987, PHYS REV B, V36, P4163, DOI 10.1103/PhysRevB.36.4163     CARLSSON AE, 1987, PHYS REV B, V35, P4858, DOI 10.1103/PhysRevB.35.4858     WOOD DM, 1985, J PHYS A-MATH GEN, V18, P1343, DOI 10.1088/0305-4470/18/9/018     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     KLAVINS P, 1984, PHYS REV B, V29, P5349, DOI 10.1103/PhysRevB.29.5349     SANCHEZ JM, 1984, PHYSICA A, V128, P334, DOI 10.1016/0378-4371(84)90096-7     CONNOLLY JWD, 1983, PHYS REV B, V27, P5169, DOI 10.1103/PhysRevB.27.5169     FU CL, 1983, PHYS REV B, V28, P5480, DOI 10.1103/PhysRevB.28.5480     SANCHEZ JM, 1980, PHYS REV B, V21, P216, DOI 10.1103/PhysRevB.21.216     ELLIS TE, 1979, PHYS REV LETT, V42, P456, DOI 10.1103/PhysRevLett.42.456     SANCHEZ JM, 1978, PHYS REV B, V17, P2926, DOI 10.1103/PhysRevB.17.2926     KIKUCHI R, 1977, J PHYSIQUE, V38, P307, DOI 10.1051/jphyscol:1977761     ANDERSON OL, 1966, J PHYS CHEM SOLIDS, V27, P547, DOI 10.1016/0022-3697(66)90199-5     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864     PEBLER A, 1962, J PHYS CHEM-US, V66, P148, DOI 10.1021/j100807a033     HIJMANS J, 1955, PHYSICA, V21, P485     HIJMANS J, 1955, PHYSICA, V21, P471     BARKER JA, 1953, PROC R SOC LON SER-A, V216, P45, DOI 10.1098/rspa.1953.0005     KIKUCHI R, 1951, PHYS REV, V81, P988, DOI 10.1103/PhysRev.81.988     Murnaghan FD, 1944, P NATL ACAD SCI USA, V30, P244, DOI 10.1073/pnas.30.9.244     Wigner E, 1934, PHYS REV, V46, P1002, DOI 10.1103/PhysRev.46.1002     WANG YK, UNPUBSUN, SN WANG, Y CHOU, MYAMERICAN PHYSICAL SOCCOLLEGE PK</p>
},
	month = {Mar},
	pages = {6481-6489},
	type = {Article},
	abstract = {<p>The phase stability is studied for the beta-phase YH2+x system based on first-principles total energy calculations. Our study predicts that the D0(22), {\textquoteright}{\textquoteright}40{\textquoteright}{\textquoteright}, and D1a structures are stable near x = 0. 25, 0.5, and 0.8, respectively. Using the effective cluster interactions obtained from the first-principles total-energy data, the phase diagram for the D0(22) and {\textquoteright}{\textquoteright}40{\textquoteright}{\textquoteright} ordered phases is calculated by the cluster variational method. The calculated order-disorder transition temperature at x = 0.1 for the D0(22) structure is around 280 K, which is consistent with the recent observation of the metal-semiconductor transition near 230-280 K and resistivity anomalies near 200-250 K for the system with x near 0.1 [Daou and Vajda, Phys. Rev. B 45, 10 907 (1992)].</p>
},
	keywords = {AG, alloys, EFFECTIVE-PAIR INTERACTIONS, METAL-SEMICONDUCTOR TRANSITIONS, PDDX, PHASE-DIAGRAMS, RESISTIVITY, STABILITY, SYSTEM},
	isbn = {0163-1829},
	url = {<Go to ISI>://WOS:A1994NB50700005},
	author = {Sun, S. N. and Wang, Y. and Chou, M. Y.}
}
