Critical assessment of the interatomic potentials for the elastic properties of the noncarbon monolayer nanomaterials

2020 ◽  
Vol 177 ◽  
pp. 109550
Author(s):  
Sandeep Singh
Keyword(s):  
Elastic Properties ◽  
Critical Assessment ◽  
Interatomic Potentials

A critical assessment of interatomic potentials for ceria with application to its elastic properties

2010 ◽  
Vol 181 (11-12) ◽  
pp. 551-556 ◽  
Author(s):  
Haixuan Xu (徐海譞) ◽  
Rakesh K. Behera ◽  
Yanli Wang (王艳丽) ◽  
Fereshteh Ebrahimi ◽  
Susan B. Sinnott ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Critical Assessment ◽  
Interatomic Potentials

Structure and Elastic Properties of Ni/Cu and Ni/Au Multilayers

1992 ◽  
Vol 291 ◽  
Author(s):  
Ademola Taiwo ◽  
Hong Yan ◽  
Gretchen Kalonji
Keyword(s):  
Phase Transformation ◽  
Elastic Properties ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Multilayer Systems ◽  
Lattice Statics ◽  
Embedded Atom ◽  
Hcp Structure ◽  
Fcc Structure ◽  
Coherent Interfaces

ABSTRACTThe structure and elastic properties of Ni/Cu and Ni/Au multilayer systems are investigated as a function of the number of Ni monolayers built into the systems. We employed lattice statics simulations with the interatomic potentials described by the embedded-atom method. For the Ni/Cu systems, coherent interfaces and FCC structure are maintained, and no elastic anomaly is found. For the Ni/Au systems, when the Ni layers are thick enough, they undergo a strain-induced phase transformation from FCC to HCP structure. An enhancement of Young’s modulus of these systems is found to be associated with this structural change.

scholarly journals A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg$$_2$$SiO$$_4$$ from 0 to 12 GPa

2021 ◽  
Vol 48 (12) ◽  
Author(s):  
Pierre Hirel ◽  
Jean Furstoss ◽  
Philippe Carrez
Keyword(s):  
Upper Mantle ◽  
Stacking Faults ◽  
Elastic Stiffness ◽  
Elastic Wave Velocity ◽  
Critical Assessment ◽  
Interatomic Potentials ◽  
Planar Defects ◽  
Material Density ◽  
Lattice Constants ◽  
Stacking Fault Energies

AbstractFive different interatomic potentials designed for modelling forsterite Mg$$_2$$ 2 SiO$$_4$$ 4 are compared to ab initio and experimental data. The set of tested properties include lattice constants, material density, elastic wave velocity, elastic stiffness tensor, free surface energies, generalized stacking faults, neutral Frenkel and Schottky defects, in the pressure range $$0-12$$ 0 - 12  GPa relevant to the Earth’s upper mantle. We conclude that all interatomic potentials are reliable and applicable to the study of point defects. Stacking faults are correctly described by the THB1 potential, and qualitatively by the Pedone2006 potential. Other rigid-ion potentials give a poor account of stacking fault energies, and should not be used to model planar defects or dislocations. These results constitute a database on the transferability of rigid-ion potentials, and provide strong physical ground for simulating diffusion, dislocations, or grain boundaries.

A computer simulation of the structure and elastic properties of MgSiO3 perovskite

1986 ◽  
Vol 50 (358) ◽  
pp. 693-707 ◽  
Author(s):  
A. Wall ◽  
G. D. Price ◽  
S. C. Parker
Keyword(s):  
Elastic Properties ◽  
Minimum Energy ◽  
Orthorhombic Phase ◽  
Cubic Phase ◽  
Energy Structure ◽  
Interatomic Potentials ◽  
Short Range Potential ◽  
Pair Potentials ◽  
Mgsio3 Perovskite ◽  
Partial Dislocations

AbstractThe structure and elastic properties of MgSiO3, a major mantle-forming phase, have been simulated using computer models which predict the minimum energy structure by using interatomic pair potentials to describe the net forces acting between the atoms. Four such interatomic potentials were developed in this study, and are compared with potential N1 of Miyamoto and Takeda (1984). The most successful potential (W3) was derived by fitting the short range potential parameters to both the experimentally obtained structural and elastic properties of MgSiO3 perovskite. The relative stabilities of some of the possible perovskite polymorphs, the orthorhombic, cubic, and tetragonal phases and hexagonal polytypes, were evaluated at 0 K and between 1 bar and 2 Mbar. The orthorhombic phase is found to be stable at all but the highest pressures, where the cubic phase may be stable. The temperature of the ortho-rhombic to cubic transition may decrease with increasing pressure. The energy of a stacking fault on (110) in the cubic phase was estimated using the ANNNI model and found to be about 1.95 J m−2 using potential W3. The distance of separation of partial dislocations of this type is predicted to increase with increasing pressure from 8.4 Å at 1 bar to 9.2 Å at 1 Mbar.

scholarly journals Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

2016 ◽  
Vol 119 (24) ◽  
pp. 244304 ◽  
Author(s):  
Seyed Moein Rassoulinejad-Mousavi ◽  
Yijin Mao ◽  
Yuwen Zhang
Keyword(s):  
Elastic Properties ◽  
Interatomic Potentials ◽  
Copper Aluminum

Electron Microscopy and image reconstruction reveal the structural basis for spectrin's elastic properties

1992 ◽  
Vol 50 (1) ◽  
pp. 510-511
Author(s):  
Amy M. McGough ◽  
Robert Josephs
Keyword(s):  
Electron Microscopy ◽  
Elastic Properties ◽  
Conformational Changes ◽  
Quaternary Structure ◽  
Three Dimensional ◽  
Membrane Skeleton ◽  
Projection Algorithm ◽  
Structural Basis ◽  
Iterative Approximation ◽  
Membrane Skeletons

The remarkable deformability of the erythrocyte derives in large part from the elastic properties of spectrin, the major component of the membrane skeleton. It is generally accepted that spectrin's elasticity arises from marked conformational changes which include variations in its overall length (1). In this work the structure of spectrin in partially expanded membrane skeletons was studied by electron microscopy to determine the molecular basis for spectrin's elastic properties. Spectrin molecules were analysed with respect to three features: length, conformation, and quaternary structure. The results of these studies lead to a model of how spectrin mediates the elastic deformation of the erythrocyte.Membrane skeletons were isolated from erythrocyte membrane ghosts, negatively stained, and examined by transmission electron microscopy (2). Particle lengths and end-to-end distances were measured from enlarged prints using the computer program MACMEASURE. Spectrin conformation (straightness) was assessed by calculating the particles’ correlation length by iterative approximation (3). Digitised spectrin images were correlation averaged or Fourier filtered to improve their signal-to-noise ratios. Three-dimensional reconstructions were performed using a suite of programs which were based on the filtered back-projection algorithm and executed on a cluster of Microvax 3200 workstations (4).

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