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Title: ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon

Journal Article · · Journal of Chemical Theory and Computation
ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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We present a new force field and development scheme for atomistic simulations of materials under extreme conditions. These models, which explicitly include twoand three-body interactions, are generated by fitting linear combinations of Chebyshev polynomials through force matching to trajectories from Kohn–Sham density functional theory (DFT).We apply our method to liquid carbon near the diamond/graphite/liquid triple point and at higher densities and temperatures, where metallization and manybody effects may be substantial. We show that explicit inclusion of three-body interaction terms allows our model to yield improved descriptions of both dynamic and structural properties over previous empirical potential efforts, while exhibiting transferability to nearby state points. The simplicity of our functional form and subsequent efficiency of parameter determination allows for extension of DFT to experimental time and length scales while retaining most of its accuracy.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1526179
Report Number(s):
LLNL-JRNL-748450; 933479
Journal Information:
Journal of Chemical Theory and Computation, Vol. 13, Issue 12; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (3)

Ultrafast shock synthesis of nanocarbon from a liquid precursor journal January 2020
A tungsten-rhenium interatomic potential for point defect studies journal May 2018
Canonical dynamics: Equilibrium phase-space distributions journal March 1985

Figures / Tables (14)

Figure 1(p. 18)figure Figure 1
Figure 2(p. 19)figure Figure 2
Figure 3(p. 20)figure Figure 3
Figure 4(p. 21)figure Figure 4
Figure 5(p. 22)figure Figure 5
Figure 6(p. 23)figure Figure 6
Table 1(p. 24)table Table 1
Table 2(p. 25)table Table 2
Figure S1(p. 35)figure Figure S1
Table S1(p. 35)table Table S1
Table S2(p. 36)table Table S2
Table S3(p. 37)table Table S3
Table S4(p. 38)table Table S4
Table S5(p. 39)table Table S5

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