Kohn Anomaly and Phase Stability in Group VB Transition Metals

Landa, Alexander; Soderlind, Per; Naumov, Ivan; Klepeis, John; Vitos, Levente

doi:10.3390/computation6020029

Title: Kohn Anomaly and Phase Stability in Group VB Transition Metals

Journal Article · Mon Mar 26 00:00:00 EDT 2018 · Computation

DOI:https://doi.org/10.3390/computation6020029· OSTI ID:1438810

Landa, Alexander ^[1]; Soderlind, Per ^[1]; Naumov, Ivan ^[2]; Klepeis, John ^[1]; Vitos, Levente ^[3]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physics Division
Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
KTH Royal Inst. of Technology, Stockholm (Sweden). Dept. of Materials Science and Engineering; Wigner Research Center for Physics, Inst. for Solid State Physics and Optics, Budapest (Hungary); Uppsala Univ. (Sweden). Dept. of Physics and Astronomy

In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation of charge density waves (CDWs), Cr is known for its nesting-induced spin density waves (SDWs). Recently, it has become clear that a pronounced Kohn anomaly and the corresponding softening in the elastic constants is also the key factor that controls structural transformations and mechanical properties in compressed group VB metals—materials with relatively high superconducting critical temperatures. This article reviews the current understanding of the structural and mechanical behavior of these metals under pressure with an introduction to the concept of the Kohn anomaly and how it is related to the important concept of Peierls instability. We review both experimental and theoretical results showing different manifestations of the Kohn anomaly in the transverse acoustic phonon mode TA (ξ00) in V, Nb, and Ta. Specifically, in V the anomaly triggers a structural transition to a rhombohedral phase, whereas in Nb and Ta it leads to an anomalous reduction in yield strength.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); Swedish Research Council (SRC); Swedish Foundation for Strategic Research; Hungarian Scientific Research Fund (OTKA)

Grant/Contract Number:: AC52-07NA27344; NA0002006; SC0001057

OSTI ID:: 1438810

Report Number(s):: LLNL-JRNL-746745

Journal Information:: Computation, Vol. 6, Issue 2; ISSN 2079-3197

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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Melting curve and phase diagram of vanadium under high-pressure and high-temperature conditions Errandonea, D.; MacLeod, S. G.; Burakovsky, L. Physical Review B, Vol. 100, Issue 9 https://doi.org/10.1103/physrevb.100.094111	journal	September 2019
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