Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur.

An interatomic potential for sulfur has been developed using the bond order addition to the modified embedded-atom method (MEAM-BO). In order to correctly model the interaction between molecules, dispersion forces have been included via the DFT-D3 modification. It is demonstrated that this semiempirical classical potential correctly reproduces the behavior of the S2 dimer, various cyclic sulfur rings, the molecular solids α-, ß-, and γ-sulfur, and a number of theoretical, high symmetry sulfur structures. This potential will serve as a useful tool in the atomistic modeling of sulfur and, ultimately, in the modeling of sulfur containing organic compounds using this updated MEAM-BO formalism.

Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO).

In this paper, we develop a new modified embedded atom method (MEAM) potential that includes the bond order (MEAM-BO) to describe the energetics of unsaturated hydrocarbons (double and triple carbon bonds) and also develop improved parameters for saturated hydrocarbons from those of our previous work. Such quantities like bond lengths, bond angles, and atomization energies at 0 K, dimer molecule interactions, rotational barriers, and the pressure-volume-temperature relationships of dense systems of small molecules give a comparable or more accurate property relative to experimental and first-principles data than the classical reactive force fields REBO and ReaxFF. Our extension of the MEAM potential for unsaturated hydrocarbons (MEAM-BO) is a step toward developing more reliable and accurate polymer simulations with their associated structure-property relationships, such as reactive multicomponent (organic/metal) systems, polymer-metal interfaces, and nanocomposites. When the constants for the BO are zero, MEAM-BO reduces to the original MEAM potential. As such, this MEAM-BO potential describing the interaction of organic materials with metals within the same MEAM formalism is a significant advancement for computational materials science.

Modeling of the phase evolution in Mg1-xAlxB2 (0 < x < 0.5) and its experimental signatures.

Despite the chemical and structural simplicity of MgB(2), at 39 K this compound has the highest known superconducting transition temperature (T(c)) of any binary compound. Electron doping by substituting Al for Mg leads to decreasing T(c), and the observed concentration dependent rate of decrease has been proposed to arise from the nonideal character of MgB(2)-AlB(2) solid solutions, which derives from the existence of an ordered Mg(0.5)Al(0.5)B(2) compound. Heterogeneous nanoscale structure patterns in solid solutions have emerged as an important concept for complex materials, ranging from actinide alloys and oxides to high-temperature cuprate superconductors and manganite-based materials exhibiting colossal magnetoresistivity. In this work we investigate the formation of structural heterogeneities in Mg(1-x)Al(x)B(2), which take the form of nanoscale Al-Al and Al-Mg domains of different geometries and sizes, using molecular statics and Monte Carlo simulations, and in particular we study the corresponding signatures in diffraction experiments. In order to undertake this task, we first derive appropriate Mg-Al-B semiempirical potentials within the modified embedded atom method formalism. These potentials are also applied to explore the equilibrium Mg(1-x)Al(x)B(2) phase diagram for 0 < x < 0.5. Additionally, density functional theory calculations were utilized to study the influence of heterogeneities on the electronic structure and charge distribution in Mg(1-x)Al(x)B(2).

Atomistic Modeling of the Negative Thermal Expansion in δ- Plutonium Based on the Two-State Description.

The δ phase of plutonium with the fcc structure exhibits an unusual negative thermal expansion (NTE) over its narrow temperature range of stability, 593-736 K. An accurate description of the anomalous high-temperature volume effect of plutonium goes beyond the current capability of electronic-structure calculations. We propose an atomistic scheme to model the thermodynamic properties of δ-Pu based on the two-state model of Weiss for the Invar alloys, inspired by the simple free-energy analysis previously conducted by Lawson et al. The two-state mechanism is incorporated into the atomistic description of a many-body interacting system. Two modified embedded atom method potentials are employed to represent the binding energies of two competing electronic states in δ-Pu. We demonstrate how the NTE takes place in δ-Pu by means of Monte Carlo simulations implemented with the two-state mechanism.

Atomistic modeling of thermodynamic equilibrium and polymorphism of iron.

We develop two new modified embedded-atom method (MEAM) potentials for elemental iron, intended to reproduce the experimental phase stability with respect to both temperature and pressure. These simple interatomic potentials are fitted to a wide variety of material properties of bcc iron in close agreement with experiments. Numerous defect properties of bcc iron and bulk properties of the two close-packed structures calculated with these models are in reasonable agreement with the available first-principles calculations and experiments. Performance at finite temperatures of these models has also been examined using Monte Carlo simulations. We attempt to reproduce the experimental iron polymorphism at finite temperature by means of free energy computations, similar to the procedure previously pursued by Müller et al (2007 J. Phys.: Condens. Matter 19 326220), and re-examine the adequacy of the conclusion drawn in the study by addressing two critical aspects missing in their analysis: (i) the stability of the hcp structure relative to the bcc and fcc structures and (ii) the compatibility between the temperature and pressure dependences of the phase stability. Using two MEAM potentials, we are able to represent all of the observed structural phase transitions in iron. We discuss that the correct reproductions of the phase stability among three crystal structures of iron with respect to both temperature and pressure are incompatible with each other due to the lack of magnetic effects in this class of empirical interatomic potential models. The MEAM potentials developed in this study correctly predict, in the bcc structure, the self-interstitial in the (110) orientation to be the most stable configuration, and the screw dislocation to have a non-degenerate core structure, in contrast to many embedded-atom method potentials for bcc iron in the literature.

Controlling the velocity of jumping nanodroplets via their initial shape and temperature.

Controlling the movement of nanoscale objects is a significant goal of nanotechnology. Dewetting-induced ejection of nanodroplets could provide another means of achieving that goal. Molecular dynamics simulations were used to investigate the dewetting-induced ejection of nanoscale liquid copper nanostructures that were deposited on a graphitic substrate. Nanostructures in the shape of a circle, square, equilateral, and isosceles triangle dewet and form nanodroplets that are ejected from the substrate with a velocity that depends on the initial shape and temperature. The dependence of the ejected velocity on shape is ascribed to the temporal asymmetry of the mass coalescence during the droplet formation; the dependence on temperature is ascribed to changes in the density and viscosity. The results suggest that dewetting induced by nanosecond laser pulses could be used to control the velocity of ejected nanodroplets.