PAVLŮ, Jana, Jan VŘEŠŤÁL and Mojmír ŠOB. Ab initio study of energetics and magnetism of sigma phase in CoMo and FeMo systems. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. BRISTOL, UK: IOP PUBLISHING LTD, 2016, vol. 24, No 2, p. nestránkováno, 20 pp. ISSN 09650393. doi:10.1088/09650393/24/2/025009. 
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@article{1364868, author = {Pavlů, Jana and Vřešťál, Jan and Šob, Mojmír}, article_location = {BRISTOL, UK}, article_number = {2}, doi = {http://dx.doi.org/10.1088/09650393/24/2/025009}, keywords = {intermetallics; magnetic properties; phase stability; thermodynamic properties; site occupancy; abinitio calculations}, language = {eng}, issn = {09650393}, journal = {MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING}, title = {Ab initio study of energetics and magnetism of sigma phase in CoMo and FeMo systems}, url = {http://iopscience.iop.org/article/10.1088/09650393/24/2/025009/pdf}, volume = {24}, year = {2016} }
TY  JOUR ID  1364868 AU  Pavlů, Jana  Vřešťál, Jan  Šob, Mojmír PY  2016 TI  Ab initio study of energetics and magnetism of sigma phase in CoMo and FeMo systems JF  MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING VL  24 IS  2 SP  nestránkováno EP  nestránkováno PB  IOP PUBLISHING LTD SN  09650393 KW  intermetallics KW  magnetic properties KW  phase stability KW  thermodynamic properties KW  site occupancy KW  abinitio calculations UR  http://iopscience.iop.org/article/10.1088/09650393/24/2/025009/pdf L2  http://iopscience.iop.org/article/10.1088/09650393/24/2/025009/pdf N2  We analyse, from firstprinciples, the energetics and magnetic ordering of sigma phases in CoMo and FeMo systems. Total energy differences between the sigma phase and Standard Element Reference (SER) structures are calculated in the whole concentration range at equilibrium volumes by means of the linear muffintin orbitals method in the atomicsphere approximation (LMTOASA), the fullpotential linearised augmentedplane waves (FLAPW) method and the pseudopotential approach. They are compared with the enthalpy of formation of sigma phase obtained from the phase equilibria calculations at higher temperature based on the semiempirical CALPHAD (CALculation of PHAse Diagram) method. It turns out that the binary sigma phases are more stable than the weighted average of the sigma phase of elemental constituents and that this stability for FeMo is higher than for CoMo. On the other hand it was found that the binary sigma phases do not exhibit any stability with respect to the weighted average of the SER structures. The magnetic configurations in all systems are investigated and the stabilizing effect of magnetic order in sigma phase at 0 K is presented. It turns out that the atomic magnetic moment strongly depends on the type of occupied sublattice and total composition of the alloy. ER 
PAVLŮ, Jana, Jan VŘEŠŤÁL and Mojmír ŠOB. Ab initio study of energetics and magnetism of sigma phase in CoMo and FeMo systems. \textit{MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING}. BRISTOL, UK: IOP PUBLISHING LTD, 2016, vol.~24, No~2, p.~nestránkováno, 20 pp. ISSN~09650393. doi:10.1088/09650393/24/2/025009.
