Lattice Energy Functions for Prediction of Structural Properties of Alloy Phases

1982 ◽  
Vol 19 ◽  
Author(s):  
Eugene S. Machlin
Keyword(s):  
Structural Properties ◽  
Elastic Constants ◽  
Interatomic Potential ◽  
Lattice Energy ◽  
Potential Contribution ◽  
Interatomic Potentials ◽  
Energy Functions ◽  
Relative Stabilities ◽  
Model Based

ABSTRACTLattice energy functions have been used to predict various properties. The energies and volumes of formation of alloy phases, as well as the relative stabilities of competing phases are provided by a model based on Mie type interatomic potentials. The elastic constants of alloy phases are treated using a model sensitive to the quadrupole distortion of a repulsion spheroid. The properties of defects are treated using a model based on both a volume dependent contribution and an interatomic potential contribution to the lattice energy. Good predictability is obtained for all three types of lattice energy functions in their respective applications.

A Finite-Temperature Continuum Theory Based on Interatomic Potentials

2005 ◽  
Vol 127 (4) ◽  
pp. 408-416 ◽  
Author(s):  
H. Jiang ◽  
Y. Huang ◽  
K. C. Hwang
Keyword(s):  
Temperature Dependence ◽  
Finite Temperature ◽  
Interatomic Potential ◽  
Coefficient Of Thermal Expansion ◽  
Harmonic Approximation ◽  
Continuum Theory ◽  
Single Wall Carbon Nanotubes ◽  
Interatomic Potentials ◽  
Atomistic Models ◽  
Continuum Theories

There are significant efforts to develop continuum theories based on atomistic models. These atomistic-based continuum theories are limited to zero temperature (T=0K). We have developed a finite-temperature continuum theory based on interatomic potentials. The effect of finite temperature is accounted for via the local harmonic approximation, which relates the entropy to the vibration frequencies of the system, and the latter are determined from the interatomic potential. The focus of this theory is to establish the continuum constitutive model in terms of the interatomic potential and temperature. We have studied the temperature dependence of specific heat and coefficient of thermal expansion of graphene and diamond, and have found good agreements with the experimental data without any parameter fitting. We have also studied the temperature dependence of Young’s modulus and bifurcation strain of single-wall carbon nanotubes.

Survey on structure-based case retrieval

1997 ◽  
Vol 12 (01) ◽  
pp. 41-58 ◽  
Author(s):  
FRIEDRICH GEBHARDT
Keyword(s):  
Structural Properties ◽  
Case Based Reasoning ◽  
Case Retrieval ◽  
Model Based ◽  
Main Components ◽  
Case Based

The main components of case-based reasoning are case retrieval and case reuse. While case retrieval mostly uses attribute comparisons, many other possibilities exist. The case similarity concepts described in the literature that are based on more elaborate structural properties are classified here into five groups: restricted geometric relationships; graphs; semantic nets; model-based similarities; hierarchically structured similarities. Some general topics conclude this survey on structure-based case retrieval methods and systems.

scholarly journals Controversy Over Elastic Constants Based on Interatomic Potentials

2013 ◽  
Vol 135 (1) ◽  
Author(s):  
L. G. Zhou ◽  
Hanchen Huang
Keyword(s):  
Elastic Constants ◽  
Necessary Condition ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Embedded Atom

A controversy exists among literature reports of constraints on elastic constants. In particular, it has been reported that embedded atom method (EAM) potentials generally impose three constraints on elastic constants of crystals that are inconsistent with experiments. However, it can be shown that some EAM potentials do not impose such constraints at all. This paper first resolves this controversy by identifying the necessary condition when the constraints exist and demonstrating the condition is physically necessary. Furthermore, this paper reports that these three constraints are eliminated under all conditions, by using response EAM (R-EAM) potentials.

Lattice Dynamical Prediction of the Elastic Constants of Diamond

1996 ◽  
Vol 453 ◽  
Author(s):  
Robert R. Reeber
Keyword(s):  
Equation Of State ◽  
Elastic Constants ◽  
Thermophysical Properties ◽  
Room Temperature ◽  
Interatomic Potential ◽  
Dynamical Theory ◽  
Potential Models ◽  
Dimensional Lattice ◽  
One Dimensional ◽  
Metastable Material

AbstractThe thermophysical properties of diamond, a metastable material at room temperature, are difficult to measure at high temperatures. These properties are of interest for testing equation of state and interatomic potential models. Here we utilize a geometrical lattice transformation, one dimensional lattice dynamical theory, and the principle of corresponding states to calculate the elastic constants of diamond over an extended temperature range.

Elastic constants. II

1977 ◽  
Vol 357 (1690) ◽  
pp. 297-307
Keyword(s):  
Energy Density ◽  
Elastic Constant ◽  
Initial Stress ◽  
Elastic Constants ◽  
Interatomic Potential ◽  
Uniform Strain ◽  
Partial Derivatives ◽  
Constant Tensor ◽  
Derivatives Of

In the previous paper of this series we derived expressions for the initial stress and the elastic constant tensor for a crystal in terms of the partial derivatives of the energy density with uniform strain or sublattice displacement. In this paper we shall develop these equations further by considering the most general form of interatomic potential energies.

Effects of Angular Dependent Terms in the Interatomic Potential on Defect Properties in TiAl

1994 ◽  
Vol 364 ◽  
Author(s):  
Julia Panova ◽  
Diana Farkas
Keyword(s):  
Interatomic Potential ◽  
Stacking Faults ◽  
Core Structure ◽  
Interatomic Potentials ◽  
The Core ◽  
Embedded Atom ◽  
Dependent Term

AbstractInteratomic potentials of the Embedded Atom and Embedded Defect types were used to study the effect of the angular dependent term in the Embedded Defect potential on the properties of defects in TiAl. The defect properties were computed with interatomic potentials developed with and without angular dependent terms. It was found that the inclusion of the angular dependent terms tends to increase the energies of the APB’s and lower the energies of stacking faults. The effects of the angular term on the relaxation around vacancies and antisites in TiAl was also studied, as well as the core structure of several dislocations in this compound.

ANALYSIS OF THE INTERATOMIC POTENTIAL OF THE HELIUM SYSTEMS

2006 ◽  
Vol 20 (19) ◽  
pp. 2682-2686
Author(s):  
SEBASTIAN UJEVIC ◽  
S. A. VITIELLO
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Equation Of State ◽  
Interatomic Potential ◽  
Great Accuracy ◽  
Interatomic Potentials ◽  
Diffusion Monte Carlo ◽  
Diffusion Monte Carlo Method

The effects of interatomic potentials in the equation of state of 4 He and other properties of the system are investigated. A multi-weight diffusion Monte Carlo method is applied in order to compute very small energies differences with great accuracy. From our analysis we identify the best current description for the helium systems.

scholarly journals Phenomenological Explanation of Elastic Anomalies in Superlattices

1993 ◽  
Vol 308 ◽  
Author(s):  
M. Grimsditch ◽  
Eric E. Fullerton ◽  
Ivan K. Schuller
Keyword(s):  
Simple Model ◽  
Structural Properties ◽  
Hard Spheres ◽  
Experimental Fact ◽  
Strongly Correlated ◽  
Model Based ◽  
Elastic Anomalies

ABSTRACTThe experimental fact that measured elastic and structural properties of superlattices are strongly correlated can be understood on the basis of a simple model based on the packing of hard spheres. The model is consistent with features of many models that have been proposed to explain the supermodulus effect, but contrary to previous explanations, it allows predictions for a given pair of constituents to be made. For an arbitrary pair of elements, it predicts the existence or non-existence of an elastic anomaly, and a rough estimate of its magnitude.

Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics

2014 ◽  
Vol 16 (27) ◽  
pp. 14150-14160 ◽  
Author(s):  
Anastasia Gulenko ◽  
Olivier Masson ◽  
Abid Berghout ◽  
David Hamani ◽  
Philippe Thomas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
First Results ◽  
Dynamics Simulations

This article derives the interatomic potential for the TeO2 system and presents the first results of molecular dynamics simulations of the pure TeO2 structure.

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