Force-matched embedded-atom method potential for niobium

Fellinger, Michael R.; Park, Hyoungki; Wilkins, John W.

doi:10.1103/physrevb.81.144119

Cited by 135 publications

(106 citation statements)

References 84 publications

(166 reference statements)

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“…22), and the EAM potential for Nb (Ref. 69), the simulated melting temperature for our Mo MEAM is in good agreement with the experimentally measured value. It is about 10% higher than the experimental melting temperature of 2900 K. 70 …”

Section: Point Defectssupporting

confidence: 72%

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Ab initiobased empirical potential used to study the mechanical properties of molybdenum

Park

Fellinger

Lenosky³

et al. 2012

Phys. Rev. B

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Density-functional theory energies, forces, and elastic constants determine the parameterization of an empirical, modified embedded-atom method potential for molybdenum. The accuracy and transferability of the potential are verified by comparison to experimental and density-functional data for point defects, phonons, thermal expansion, surface and stacking fault energies, and ideal shear strength. Searching the energy landscape predicted by the potential using a genetic algorithm verifies that it reproduces not only the correct bcc ground state of molybdenum but also all low energy metastable phases. The potential is also applicable to the study of plastic deformation and used to compute energies, core structures, and Peierls stresses of screw and edge dislocations.

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Section: Point Defectssupporting

confidence: 72%

“…The detailed description of the simula- ( 1 1 tion setup can be found in our previous work on an EAM potential for niobium. 69 For the 1 2 111 {112} edge dislocation we use a similar fixed-boundary condition, and a total of 148,368 atoms with 137,928 atoms in the inner relaxed region.…”

Section: Application To Dislocationsmentioning

confidence: 99%

Ab initiobased empirical potential used to study the mechanical properties of molybdenum

Park

Fellinger

Lenosky³

et al. 2012

Phys. Rev. B

Self Cite

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“…A cooling rate of R = 1 in the units used in the MD simulations corre- [42] 24.04 5.05 [34] sponds to a cooling rate of 10 15 K/s using σ A ∼ 3×10…”

Section: Models and Methodsmentioning

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

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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.

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“…Employing empirical potentials, we test the method on different materials, including bcc niobium, 31 fcc copper, 32 and ionic material sodium chloride. 33 For each material, we study the finite-size effect caused by system size n × n × l. The MPs calculated are presented in Fig.…”

Section: More Testsmentioning

confidence: 99%

Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

Hong

Walle²

2013

The Journal of Chemical Physics

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We propose an efficient and accurate scheme to calculate the melting point (MP) of materials. This method is based on the statistical analysis of small-size coexistence molecular dynamics simulations. It eliminates the risk of metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated MPs. The method converges to the exact result in the limit of large system size. An accuracy within 100 K in MP is usually achieved when simulation contains more than 100 atoms. Density functional theory examples of tantalum, high-pressure sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which the MP is a design criterion. © 2013 AIP Publishing LLC. [http://dx

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Force-matched embedded-atom method potential for niobium

Cited by 135 publications

References 84 publications

Ab initiobased empirical potential used to study the mechanical properties of molybdenum

Ab initiobased empirical potential used to study the mechanical properties of molybdenum

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

Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

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