crystal structureelastic moduliiron alloyslattice constantsmanganese alloysmolecular dynamics methodwhere =Co, Cr, Cu, Mn, Ni, Sc, Ti, V, and Zn) interatomic potentials to study the effects of 3d transition metal elements substituting Fe or Al atoms in the B2-FeAl structure. Through molecular ...
It is shown that both systematic chemical trends and multiplet effects are essential to explain the variations of the donor and acceptor levels with transition-metal elements.doi:10.7567/JJAPS.32S3.417Takashi MizokawaAtsushi FujimoriJapan Society of Applied PhysicsJapanese Journal of Applied Physics ...
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multi... Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete ba...
Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study Potential energy surfaces for excited electronic statesInfrared spectraDensity-functional theoryThe3d-element transition metal dioxideMO2, peroxideM(O2), and ... EL Uzunova,H Miko...
IntermetallicCompoundAlloyedby3dTransitionMetalElements CHENLii (AirForceAeronauticalServiceTechnicalCollege,Changsha410124,China) Abstract:Theenergetics,geometricalstructureandelasticconstantofL10-TiA1intermetalliccompoundalloyed by3dtransitionmetal(TM)elementsareinvestigatedwiththefirst—principlemethodbasedonplane—wavepseud...
elements are considered. Corrosion resistance is a performance index that must be met in the design and development of MPEAs as structural materials. Currently, research on the corrosion behavior of MPEAs has mainly focused on alloy systems composed of transition metal elements. The development of ...
Impurity levels due to the presence of 3d transition elements (M) in β-Si3N4, the net impurity charge, and the chemical bonds around the impurity atom are all examined by the use of first-principles molecular-orbital calculations for atomic clusters consisting of 13 atoms. The structure of ...
Robust half-metallic properties in inverse Heusler alloys composed of 4d transition metal elements Zr2RhZ (Z=Al, Ga, In) The Synthesis and Characterization of Novel Transition Metal Fluorides(新型过渡金属氟化物的合成与表征) hydrogenation of co2 to formate with h2 _ transition metal free catalyst ...
Renormalized atoms: Cohesion in transition metals The renormalized-atom method is used to calculate the cohesive energy of the 3d and 4d transition-metal elements and the equilibrium lattice constant and b... CD Gelatt,H Ehrenreich,RE Watson - 《Physical Review B Condensed Matter》 被引量: 193...
Our results show that surface relaxations enhance the orbital moments of left-end elements (Ti,V) and quench the orbital moments of right-end elements (Fe,Co,Ni) on the Au(110)-(1×2) surface. This is because Ti and V atoms raise their positions above the trough of the reconstructed ...