Model of ramp compression of diamond from ab initio simulations

González-Cataldo, F.; Godwal, B. K.; Driver, K.; Jeanloz, R.; Militzer, B.

doi:10.1103/physrevb.104.134104

Title: Model of ramp compression of diamond from ab initio simulations

Journal Article · Tue Oct 12 00:00:00 EDT 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.104.134104· OSTI ID:1830478

^[1]; Godwal, B. K. ^[1]; Driver, K. ^[2]; Jeanloz, R. ^[3]; Militzer, B. ^[1]

Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States). Miller Inst. for Basic Research in Science

Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain how much heating occurs under these shock-free conditions. Here, we performed a series of ab initio simulations on carbon in order to match the density-stress measurements of Smith et al. [Smith et al., Nature (London) 511, 330 (2014)]. We considered isotropically as well as uniaxially compressed solid carbon in the diamond and BC8 phases, with and without defects, as well as liquid carbon. Our idealized model ascribes heating during ramp compression to an initially uniaxially compressed cell transforming isochorically into an isotropically (hydrostatic equivalent) compressed state having lower internal energy, hence higher temperature so as to conserve energy. Multiple such heating events can occur during a single ramp experiment, leading to higher temperatures than with isentropic compression. Comparison with experiments shows that heating alone does not explain the equation of state measurements on diamond, instead implying that a significant uniaxial stress component remains present at high compression. The temperature predictions of our ramp compression model remain to be verified with future laboratory measurements.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; University of California Laboratory Fees Research Program

Grant/Contract Number:: AC52-07NA27344; SC0016248; NA0003842; LFR-17-449059; AC02-05CH11231

OSTI ID:: 1830478

Report Number(s):: LLNL-JRNL-797903; 999648; TRN: US2216495

Journal Information:: Physical Review B, Vol. 104, Issue 13; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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