Search Results - "Ngoepe, P.E."

Effect of alloying on β2-ordered FeAl with Pd and Ir for high-temperature application and ductility enhancement by Mkhonto, C.S., Ngoepe, P.E., Chauke, H.R.

“…Β2-ordered FeAl and Fe 3 Al composition amongst other various compounds of transition metals and aluminium compositions have been of significance to…”
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Solid-state transformation in nanocrystalline Ti induced by ball milling by Phasha, M.J., Bolokang, A.S., Ngoepe, P.E.

“…In the current study, we report for the first time a new Ti rhombohedral (trigonal) structure induced by HEBM and subsequent sintering. During ball milling of…”
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Structural, elastic and electronic properties of equiatomic PtTi as potential high-temperature shape memory alloy by Mahlangu, R., Phasha, M.J., Chauke, H.R., Ngoepe, P.E.

“…We investigated the phase stability from B2 to L10/B19/B19′ in equiatomic PtTi alloy using the density functional theory within the generalized gradient…”
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Light scattering and computer simulation studies of superionic pure and La-doped BaF2 by Rammutla, K.E., Comins, J.D., Erasmus, R.M., Netshisaulu, T.T., Ngoepe, P.E., Chadwick, A.V.

“…[Display omitted] •Superionic behaviour of BaF2 with different LaF3 concentrations is reported.•Raman and Brillouin scattering with Molecular Dynamics (MD) are…”
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Theoretical investigation of the Pt3Al ground state by Chauke, H.R., Minisini, B., Drautz, R., Nguyen-Manh, D., Ngoepe, P.E., Pettifor, D.G.

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Atomistic simulation of the surface structure of electrolytic manganese dioxide by Maphanga, R.R., Parker, S.C., Ngoepe, P.E.

“…Atomistic simulation methods were used to investigate the surface structures and stability of pyrolusite and ramsdellite polymorphs of electrolytic manganese…”
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Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys by Diale, R.G., Ngoepe, P.E., Chauke, H.R.

“…•Development of titanium-palladium based systems as potential high-temperature shape memory alloys.•Parameterization was effective to develop the potential…”
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Thermodynamic stability and pressure dependence of FePO4 polymorphs by Lethole, N.L., Chauke, H.R., Ngoepe, P.E.

“…[Display omitted] •FePO4 polymorphs are low in electrical conductivity due to wide band gaps.•The berlinite stabilizes at increased pressure above 4 GPa.•The…”
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Structural characterisation and mechanical properties of nanosized spinel LiMn2O4 cathode investigated using atomistic simulation by Ledwaba, R.S., Kgatwane, K.M., Sayle, D.C., Ngoepe, P.E.

“…•Amorphisation and recrystallisation technique was employed for simulated synthesis.•Composite nanosheets (2D) and nanoporous (3D) materials were…”
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Structural, thermodynamic, electronic and mechanical properties of spinel and phonon-harvested AMn2O4 (a: Li, Na, Mg) systems: A First-Principles study by Lethole, N.L., Ngoepe, P.E.

“…First-principles calculations were carried out to investigate the structural, thermodynamic, electronic, elastic and vibrational properties of LiMn2O4, NaMn2O4…”
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The adsorption of halogen molecules on Ti (110) surface by Tshwane, D. M., Modiba, R., Govender, G., Ngoepe, P. E., Chauke, H. R.

“…Adsorption of halogen on the metal surface has received much attention due to its technological applications and major relevance for material surface…”
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Simulated synthesis and structure of LixTiO2 nanosheets as anode material for lithium ion batteries by Rikhotso, B.N., Matshaba, M.G., Sayle, D.C., Ngoepe, P.E.

“…Nano-architectured LixTiO2 are promising as anode electrode materials for lithium rechargeable batteries due to their ability to accommodate and transport…”
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The effect of vanadium on the magnetic and mechanical properties of B2 FeCo alloy: a DFT approach by Ledwaba, T.M., Diale, R.G., Ngoepe, P.E., Chauke, H.R.

“…FeCo alloys play an important role in soft magnetic materials with a wide range of technological applications due to their high saturation magnetization and…”
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Synthesis of the porous spinel Co-Al2O4 powder produced by ball milling and annealing by Bolokang, A.S., Modiba, R., Motaung, D.E., Ngoepe, P.E.

“…[Display omitted] •Co20 wt.% Al powder was milled for 30 h.•A complete structural transformation was evidenced annealing at 600 °C.•Cubic spinel with…”
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Phase stability of TiPd1-xRux and Ti1-xPdRux shape memory alloys by Diale, R.G., Modiba, R., Ngoepe, P.E., Chauke, H.R.

“…TiPd alloys have been suggested for commercial applications due to their high strength and good corrosion resistance. An improvement upon its stability through…”
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Link between structural and mechanical stability of fcc- and bcc-based ordered Mg–Li alloys by Phasha, M.J., Ngoepe, P.E., Chauke, H.R., Pettifor, D.G., Nguyen-Mann, D.

“…The first principles pseudopotential calculations based on the Perdew–Burke–Ernzerhof (PBE) form of generalized gradient approximation (GGA) within density…”
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An alternative DFT-based model for calculating structural and elastic properties of random binary HCP, FCC and BCC alloys: Mg–Li system as test case by Phasha, M.J., Ngoepe, P.E.

“…Density functional theory based ab- initio total energy calculations are used to determine the concentration dependences of equilibrium lattice parameters,…”
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Phase transformation and crystal structure of IrTi by Yamabe-Mitarai, Y., Hara, T., Phasha, M.J., Ngoepe, P.E., Chikwanda, H.K.

“…Composition and temperature dependence of the crystal structure of IrTi with Ti content of 46–61 at.% was investigated using high-temperature X-ray diffraction…”
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Generating MnO2 Nanoparticles Using Simulated Amorphization and Recrystallization by Sayle, Thi X. T, Catlow, C. Richard A, Maphanga, R. Regina, Ngoepe, Phuti E, Sayle, Dean C

“…Models of MnO2 nanoparticles, with full atomistic detail, have been generated using a simulated amorphization and recrystallization strategy. In particular, a…”
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Theoretical investigation of the Pt 3Al ground state by Chauke, H.R., Minisini, B., Drautz, R., Nguyen-Manh, D., Ngoepe, P.E., Pettifor, D.G.

“…The deleterious low-temperature tetragonal phases in prototypical Pt-based superalloys have variously been reported as taking the tI16-U 3Si (DO c), tI16-Ir…”
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