Global minima of transition metal clusters described by Finnis–Sinclair potentials: A comparison with semi-empirical molecular orbital theory

Elliott, James A.; Shibuta, Yasushi; Wales, David J.

doi:10.1080/14786430903270668

Cited by 45 publications

(43 citation statements)

References 96 publications

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“…The FS potential is one of the established potentials for bcc metals, and has been employed in more than 1 500 studies 33) since it appeared in 1984. As we pointed out in previous studies, [26][27][28][29][30][31][32] the FS potential has the following two properties: (i) the cohesive energy per atom in the bcc phase is lower than that in the fcc phase, independent of temperature and (ii) an energetic transition along the Bain deformation path is reasonable. Hence, the FS potential may capture the kinetics of unidirectional phase transformation from the fcc to the bcc phase qualitatively.…”

Section: Introductionmentioning

confidence: 97%

“…Hence, we should be careful when we quantitatively discuss calculations involving different types of interatomic potentials even when the simulation techniques are similar. Therefore, we have employed the Finnis-Sinclair (FS) potential 25) consistently in a series of MD studies of the structure and thermal properties of met-als, [26][27][28][29][30][31][32] since it can reproduce the material properties despite its simple form and short cutoff distance. The FS potential is one of the established potentials for bcc metals, and has been employed in more than 1 500 studies 33) since it appeared in 1984.…”

Section: Introductionmentioning

confidence: 99%

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Orientation Relationship in Fcc–Bcc Phase Transformation Kinetics of Iron: a Molecular Dynamics Study

2010

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The kinetics of the (110) bcc //(111) fcc heterointerface of iron during the fcc-bcc phase transformation has been investigated by molecular dynamics simulation. The various orientation relationships (ORs) between Nishiyama-Wasserman (N-W) and Kurdjumow-Sachs (K-S) ORs, which are experimentally observed, were examined. The planar propagation of the fcc-bcc heterointerface was observed in the case of the N-W and near N-W ORs, whereas a fast needlelike growth after initial planar growth was observed in the case of the K-S and near K-S ORs. The transformation started from the matching area of the fcc and bcc lattice and followed the Bain transformation path. It was confirmed that the difference in the matching area of the fcc and bcc lattices at the interface between the N-W and K-S ORs causes the two different propagation behaviors. In addition, the distribution of the atomic stress in the system during phase transformation was examined. The residual atomic stress was distributed toward the [010] bcc direction after the transformation in the case of the N-W OR. The change in the direction of the Bain deformation path during phase transformation caused a fast needlelike growth after the initial planar propagation in the case of the K-S OR.

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Section: Introductionmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

Orientation Relationship in Fcc–Bcc Phase Transformation Kinetics of Iron: a Molecular Dynamics Study

2010

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“…The theoretical foundation of the FS potential is based on a second-moment approximation to the tight binding density of states. Despite its simple empirical form and the short cut-off distance, the FS potential can reproduce bulk material properties, such as bulk moduli and elastic constants, reasonably accurately [30]. Hence, it has long been a popular choice among materials scientists.…”

Section: A Coupled Spin-lattice Hamiltonian For Bcc Ironmentioning

confidence: 99%

Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study

2016

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Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by combining a coordinate-dependent interatomic potential with a Heisenberg-like spin Hamiltonian, facilitating the treatment of both the atomic coordinates and spins as explicit phase variables. Using a model parameterized for bcc iron, we study the magnetic phase transition in these complex systems via the recently introduced, massively parallel replica-exchange Wang-Landau Monte Carlo method. Comparison with the results obtained from rigid lattice (spin only) simulations show that the transition temperature as well as the amplitude of the peak in the specific heat curve is marginally affected by the lattice vibrations. Moreover, the results were found to be sensitive to the particular choice of the interatomic potential.

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“…On the other hand, the phase transition from liquid to solid happened instantly in the case of smaller nanoparticles, which makes it difficult to define the origin of the nucleation. (50) and LJ 55 and LJ 54 clusters described by the Lennard-Jones potential (45) quoted from the Cambridge Cluster Database (CCD) (51) Mo 128 and Mo 54 , respectively, after cooling at various rates. The representative structure from five calculations is shown for each condition.…”

Section: The Variety Of Structures Of Nanoparticlesmentioning

confidence: 99%

“…In particular, the group of Wales has developed the GMIN program (48) , which contains a wide variety of different step-taking approaches along with the parallel basin-hopping implementation. This program has been used for the global optimizations of a variety of systems ranging from Lennard-Jones (LJ) clusters (45) to transition-metal clusters (49), (50) . These results are included in the Cambridge Cluster Database (CCD) (51) , which has been widely referred to as the standard for the global minima of a wide variety of model metal clusters.…”

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Study of Effects of Size and Cooling Rate on the Structure of Molybdenum Nanoparticles

Shibuta

2012

JTST

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The structure and thermal properties of molybdenum nanoparticles are investigated by molecular dynamics simulation. Specifically, the solidification of molybdenum nanoparticles from liquid droplets at various cooling rates is performed to discuss the variety of nanoparticle structures with 54 to 16000 atoms. Bcc single-crystalline and glassy nanoparticles are formed at cooling rates on the order of 10 10 and 10 13 K/s, respectively, for all sizes of nanoparticle except for the smallest cluster, Mo 54 . In addition, a polycrystalline structure is formed in nanoparticles with 2000 atoms or more at intermediate cooling rates on the order of 10 12 K/s. On the other hand, a fivefold rotationally symmetric Mo 54 cluster is formed at low cooling rates. The solidification point decreases with increasing cooling rate for all nanoparticles considered. At a constant cooling rate, the depression of the solidification point is proportional to the inverse of the cube root of the number of atoms in the nanoparticle even for the highly symmetric cluster consisting of only 54 atoms.

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Global minima of transition metal clusters described by Finnis–Sinclair potentials: A comparison with semi-empirical molecular orbital theory

Cited by 45 publications

References 96 publications

Orientation Relationship in Fcc–Bcc Phase Transformation Kinetics of Iron: a Molecular Dynamics Study

Orientation Relationship in Fcc–Bcc Phase Transformation Kinetics of Iron: a Molecular Dynamics Study

Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study

A Molecular Dynamics Study of Effects of Size and Cooling Rate on the Structure of Molybdenum Nanoparticles

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