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Volumn 79, Issue 13, 2009, Pages

Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: The case of the transformation of CsCl to BaCl

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EID: 66349112587     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.132110     Document Type: Article
Times cited : (27)

References (30)
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    • The Ba recoil energy from the C 137 s decay is only 8 eV, which is much smaller than the displacement threshold energy of most materials. Also, while CsCl is susceptible to radiolysis, the dose rate from the decay is relatively small and would be mitigated as the Cs1-x Bax Cl becomes metallic.
    • The Ba recoil energy from the C 137 s decay is only 8 eV, which is much smaller than the displacement threshold energy of most materials. Also, while CsCl is susceptible to radiolysis, the dose rate from the decay is relatively small and would be mitigated as the Cs1-x Bax Cl becomes metallic.
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    • In searching for the ground-state structure of BaCl, we have also considered other possible candidate structures, including NiAs (B 81), wurtzite (B4), and WC (Bh). Our calculations identify rocksalt-type BaCl to be energetically the most stable. For the intermediate compositions, we have only considered the B1, B2, and B3 structures. Since the other structures are energetically unfavorable for both CsCl and BaCl and the behavior of B1, B2, and B3 is monotonic versus Ba content, we do not expect other structures to be important at intermediate compositions.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.