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Volumn 79, Issue 6, 2009, Pages

Calculations of high-pressure properties of beryllium: Construction of a multiphase equation of state

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EID: 62549136999     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.064106     Document Type: Article
Times cited : (58)

References (36)
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    • QUANTUM-ESPRESSO is a community project for high-quality quantum-simulation software based on density-functional theory and coordinated by Paolo Giannozzi (see http://www.quantum-espresso.org and http://www.pwscf. org).
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    • In addition, our preliminary studies of r2 , the thermally averaged mean squared displacement of atoms, using ab initio MD, have failed to uncover any significant deviations from the values predicted by quasiharmonic theory. We therefore do not expect anharmonicity in hcp and bcc Be to affect the ionic entropy, and thus relative phase stability, in a serious way. Calculations of r2 , however, pose an exceptional challenge for MD with finite-sized cells since r2 is particularly sensitive to the low-energy long-wavelength acoustic modes, as well as to the k -point sampling of the electronic states used in the self-consistent field calculation.
    • In addition, our preliminary studies of r2, the thermally averaged mean squared displacement of atoms, using ab initio MD, have failed to uncover any significant deviations from the values predicted by quasiharmonic theory. We therefore do not expect anharmonicity in hcp and bcc Be to affect the ionic entropy, and thus relative phase stability, in a serious way. Calculations of r2, however, pose an exceptional challenge for MD with finite-sized cells since r2 is particularly sensitive to the low-energy long-wavelength acoustic modes, as well as to the k -point sampling of the electronic states used in the self-consistent field calculation. L. X. Benedict, M. P. Desjarlais, T. Ogitsu, and E. Schwegler (unpublished).
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    • This statement is consistent with recent calculations and measurements by
    • This statement is consistent with recent calculations and measurements by Desjarlais and Knudsen, March APS08, abstract B13.00002.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.