Embedded-atom potential for hcp and fcc cobalt

Pun, G. P. Purja; Mishin, Y.

doi:10.1103/physrevb.86.134116

Cited by 72 publications

(42 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…introduced a modified version of the original Dzugutov potential that allows one to continuously tune the interaction potential between the LJ potential to one that includes intermediate-range repulsion [31]. The Dzugutov-Shi (DZ) potential is given by [35] where the "bump" potential u bump (r ij ) models the intermediate-range repulsive interactions using a sinusoidal pulse,…”

Section: Dzugutov-shi (Dz) Potentialmentioning

confidence: 99%

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

Zhang

Meng

Liu

et al. 2015

The Journal of Chemical Physics

View full text Add to dashboard Cite

When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate Rc, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. Rc (or the corresponding critical casting thickness dc) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small Rc < 10 −2 K/s, pure metals and most alloys are typically poor glass-formers with large Rc > 10 10 K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with Rc approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for designing BMGs with cm or greater casting thickness.

show abstract

Section: Dzugutov-shi (Dz) Potentialmentioning

confidence: 99%

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

Zhang

Meng

Liu

et al. 2015

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Most metals used in applications are multicomponent alloys, often non-dilute, which present additional complexity. Molecular Dynamics (MD) or Monte Carlo simulations require accurate interatomic potentials, and developing robust potentials remains a major challenge [6][7][8][9][10][11][12][13][14][15][16][17][18][19] , particularly for many-component alloys. Furthermore, in nondilute alloys, fluctuations in local atomic chemical environments make the analysis of important defect/defect interactions difficult and ill-defined.…”

Section: Introductionmentioning

confidence: 99%

Average-atom interatomic potential for random alloys

et al. 2016

View full text Add to dashboard Cite

An average-atom (A-atom) embedded-atom-method potential for random multicomponent alloys at any composition is derived analytically and validated by comparing A-atom and true random alloys bulk and defect properties, in model Fe-Ni-Cr systems. The A-atom can be mixed with the individual alloying-element potentials, thus enabling computation of defect/defect interactions. Its use provides quantitative insight into the physical role of the fluctuations, and has many applications, such as in atomistic/continuum modeling of random alloys and the development of new potentials with controlled properties.

show abstract

“…In recent years, both approaches have been applied to GBs in Cu, Ag, Ni and Al, with different R values and different orientations of the tilt axis [550,552,[591][592][593][594][595][596][597] or twist axis [598,599]. The simulations have revealed a number of generic properties of point defects and diffusion processes in GBs, which can be summarized as follows.…”

Section: Grain Boundary Diffusionmentioning

confidence: 99%

Atomistic modeling of interfaces and their impact on microstructure and properties

2010

Self Cite

View full text Add to dashboard Cite

Atomic-level modeling of materials provides fundamental insights into phase stability, structure and properties of crystalline defects, and to physical mechanisms of many processes ranging from atomic diffusion to interface migration. This knowledge often serves as a guide for the development of mesoscopic and macroscopic continuum models, with input parameters provided by atomistic models. This paper gives an overview of the most recent developments in the area of atomistic modeling with emphasis on interfaces and their impact on microstructure and properties of materials. Modern computer simulation methodologies are discussed and illustrated by several applications related to thermodynamic, kinetic and mechanical properties of materials. Existing challenges and future research directions in this field are outlined.

show abstract

Embedded-atom potential for hcp and fcc cobalt

Cited by 72 publications

References 66 publications

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

Average-atom interatomic potential for random alloys

Atomistic modeling of interfaces and their impact on microstructure and properties

Contact Info

Product

Resources

About