"\u0160ob, Mojm\u00EDr" . "3"^^ . . "V\u00EDce\u00FArov\u0148ov\u00FD design pokrokov\u00FDch materi\u00E1l\u016F 05 - sborn\u00EDk doktorsk\u00E9 konference" . "K\u00E1\u0148a, Tom\u00E1\u0161" . . "POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2"@en . . . "3"^^ . . "RIV/68081723:_____/05:00029730!RIV06-AV0-68081723" . "electronic structure; transition-metal disilicides; phase transformations"@en . . "Brno" . "Brno" . . . "2005-12-01+01:00"^^ . "7;14" . "POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2" . . . . "POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2" . "RIV/68081723:_____/05:00029730" . . "Mo\u017En\u00E9 transforma\u010Dn\u00ED dr\u00E1hy spojuj\u00EDc\u00ED struktury C11b, C40 and C54 v MoSi2"@cs . "Pro disilicidy tranzitivn\u00EDch kov\u016F navrhujeme t\u0159i transforma\u010Dn\u00ED dr\u00E1hy mezi ide\u00E1ln\u00EDmi strukturami C11b, C4O a C54. Tyto t\u0159i struktury lze ch\u00E1pat jako r\u016Fzn\u00E1 uspo\u0159\u00E1d\u00E1n\u00ED identick\u00FDch atomov\u00FDch rovin. Ka\u017Ed\u00E1 z navrhovan\u00FDch transforma\u010Dn\u00EDch drah odpov\u00EDd\u00E1 vz\u00E1jemn\u00E9mu posouv\u00E1n\u00ED t\u011Bchto rovin. Podle ka\u017Ed\u00E9 dr\u00E1hy po\u010D\u00EDt\u00E1me tot\u00E1ln\u00ED energii MoSi2. Na\u0161e v\u00FDsledky potvrzuj\u00ED po\u0159ad\u00ED struktur C11b, C40 a C54 a ur\u010Duj\u00ED energetick\u00E9 bari\u00E9ry pod\u00E9l jednotliv\u00FDch transforma\u010Dn\u00EDch drah."@cs . "[D227D4D71CA4]" . . "Legut, Dominik" . . "P(GA202/03/1351), P(GD106/05/H008), P(IAA1041302), P(IBS2041105), Z(AV0Z20410507), Z(MSM0021622410)" . . "POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2"@en . "537016" . . . "We suggest three transformation paths between the ideal C11b , C40 and C54 structures of transition-metal disilicides. These three structures can be regarded as different stackings of identical planes of atoms. Each suggested transformation path consists in shifting these atomic planes in three directions. The shift of planes is described by one parameter p <0;1>. Along each path, we calculate the total energy of MoSi2 as a function of p. Our results confirm the structural order C11b ? C40 ?C54 in MoSi2. The C11b\u2013C54 path exhibits the largest energy barrier, 2.5 eV/f.u (f means the formula unit). The energy barrier of the C11b\u2013C40 path is lower, 1.7 eV/f and finally the energy barrier of the C40\u2013C54 path is the lowest one, 1.4 eV/f"@en . "\u00DAstav fyziky materi\u00E1l\u016F AV \u010CR" . . . . "80-239-6145-4" . "Mo\u017En\u00E9 transforma\u010Dn\u00ED dr\u00E1hy spojuj\u00EDc\u00ED struktury C11b, C40 and C54 v MoSi2"@cs . . "We suggest three transformation paths between the ideal C11b , C40 and C54 structures of transition-metal disilicides. These three structures can be regarded as different stackings of identical planes of atoms. Each suggested transformation path consists in shifting these atomic planes in three directions. The shift of planes is described by one parameter p <0;1>. Along each path, we calculate the total energy of MoSi2 as a function of p. Our results confirm the structural order C11b ? C40 ?C54 in MoSi2. The C11b\u2013C54 path exhibits the largest energy barrier, 2.5 eV/f.u (f means the formula unit). The energy barrier of the C11b\u2013C40 path is lower, 1.7 eV/f and finally the energy barrier of the C40\u2013C54 path is the lowest one, 1.4 eV/f" . . . "8"^^ . .