A modified embedded-atom method interatomic potential for ionic systems:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>2</mml:mn><mml:mi>NNMEAM</mml:mi><mml:mo>+</mml:mo><mml:mi>Qeq</mml:mi></mml:mrow></mml:math>

Lee, Eunkoo; Lee, Kwang-Ryeol; Baskes, M. I.; Lee, Byeong-Joo

doi:10.1103/physrevb.93.144110

Cited by 21 publications

(6 citation statements)

References 128 publications

(257 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…on top of energy model. This has been done for both traditional empirical models 15,16 as well as modern local atomic environment descriptor-based potentials (e.g., GAP for the mixed ionic-covalent GaN 7 and neural network potential for ZnO 6 ). In this work, we develop a highly-accurate electrostatic SNAP (eSNAP) model for ionic α-Li 3 N (see Figure 1(a)).…”

Section: Introductionmentioning

confidence: 99%

An electrostatic spectral neighbor analysis potential for lithium nitride

Deng

Chen

et al. 2019

npj Comput Mater

View full text Add to dashboard Cite

Machine-learned interatomic potentials based on local environment descriptors represent a transformative leap over traditional potentials based on rigid functional forms in terms of prediction accuracy. However, a challenge in their application to ionic systems is the treatment of long-ranged electrostatics. Here, we present a highly accurate electrostatic Spectral Neighbor Analysis Potential (eSNAP) for ionic α-Li 3 N, a prototypical lithium superionic conductor of interest as a solid electrolyte or coating for rechargeable lithium-ion batteries. We show that the optimized eSNAP model substantially outperforms traditional Coulomb-Buckingham potential in the prediction of energies and forces, as well as various properties, such as lattice constants, elastic constants and phonon dispersion curves. We also demonstrate the application of eS-NAP in long-time, large-scale Li diffusion studies in Li 3 N, providing atomistic insights into measures of concerted ionic motion (e.g., the Haven ratio) and grain boundary diffusion. This work aims at providing an approach to developing quantum-accurate force fields for multi-component ionic systems under the SNAP formalism, enabling large scale atomistic simulations for such systems. *

show abstract

Section: Introductionmentioning

confidence: 99%

An electrostatic spectral neighbor analysis potential for lithium nitride

Deng

Chen

et al. 2019

npj Comput Mater

View full text Add to dashboard Cite

show abstract

“…In addition, the Zhou [ 22 ] and Ackland [ 30 ] potentials underestimate the unstable stacking fault energy on the basal and pyramidal I planes (Figure 4c,e), leading to lower shear strengths. Further comparisons with other potentials [ 32–46 ] show that the new potential here also provides better overall accuracies (Figures S8–S11, Supporting Information).…”

Section: Resultsmentioning

confidence: 88%

Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals

Chen

Aitken

Sorkin

et al. 2021

Advcd Theory and Sims

View full text Add to dashboard Cite

Modified embedded‐atom method (MEAM) potentials have been widely used in molecular dynamics (MD) simulations to describe the interatomic interactions in metallic systems. However, conventional MEAM potentials are almost exclusively fit to a limited number of key single‐value properties, limiting the predictability of MD simulations, especially for complex hexagonal‐close‐packed (HCP) metals with multiple slip systems. Here, three MEAM potentials for unary HCP metals (Mg, Co, and Ti) are fit to conventional target properties, as well as continuous‐energy curves and their gradients obtained from density‐functional theory calculations. These targets include the lattice parameters, cohesive energy, elastic constants, and surface energies as well as the cohesive energy curve, basal plane decohesion energy curve, and generalized stacking fault energy curves for basal, prismatic, pyramidal I, and pyramidal II planes. These interatomic potentials demonstrate excellent reproduction of relevant properties and enable accurate MD simulations of volumetric and plastic deformations, as well as fracture in Mg, Co, and Ti HCP metals. Importantly, the interatomic potentials demonstrate better performance than all existing EAM/MEAM potentials readily available from the literature.

show abstract

“…The 2NN MEAM formalism used in this work does not handle chemical reactions, therefore an improved formalism needs to be employed. Recently, the MEAM formalism has been improved to incorporate charge transfer and ionic bonding [40], and the Streitz-Mintmire potential has been used for metal oxides [41]. These force fields would be able to aid in these studies.…”

Section: Discussionmentioning

confidence: 99%

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

et al. 2017

View full text Add to dashboard Cite

An understanding of the wetting properties and a characterization of the interface between liquid lithium (Li) and solid molybdenum (Mo) are relevant to assessing the efficacy of Li as a plasma-facing component in fusion reactors. In this work, a new second-nearest neighbor modified embedded-atom method (2NN MEAM) force field is parameterized to describe the interactions between Li and Mo. The new force field reproduces several benchmark properties obtained from first-principles quantum mechanics simulations, including binding curves for Li at three different adsorption sites and the corresponding forces on Li atoms adsorbed on the Mo (1 1 0) surface. This force field is then used to study the wetting of liquid Li on the (1 1 0) surface of Mo and to examine the Li-Mo interface using molecular dynamics simulations. From droplet simulations, we find that liquid Li tends to completely wet the perfect Mo (1 1 0) surface, in contradiction with previous experimental measurements that found non-zero contact angles for liquid Li on a Mo substrate. However, these experiments were not carried out under ultra-high vacuum conditions or with a perfect (1 1 0) Mo surface, suggesting that the presence of impurities, such as oxygen, and surface structure play a crucial role in this wetting process. From thin-film simulations, it is observed that the first layer of Li on the Mo (1 1 0) surface has many solid-like properties such as a low mobility and a larger degree of ordering when compared to layers further away from the surface, even at temperatures well above the bulk melting temperature of Li. These findings are consistent with temperatureprogrammed desorption experiments.

show abstract

A modified embedded-atom method interatomic potential for ionic systems:2NNMEAM+Qeq

Cited by 21 publications

References 128 publications

An electrostatic spectral neighbor analysis potential for lithium nitride

An electrostatic spectral neighbor analysis potential for lithium nitride

Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals

Characterization of the liquid Li-solid Mo (1 1 0) interface from classical molecular dynamics for plasma-facing applications

Contact Info

Product

Resources

About