SIMULATIONS AND ANALYSIS OF PHASE TRANSFORMATIONS IN bcc-Fe UNDER ISOTHERMAL COMPRESSION

Acta Metall Sin

2008, Vol. 44

Issue (9): 1085-1089 DOI:

Research Articles

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SIMULATIONS AND ANALYSIS OF PHASE TRANSFORMATIONS IN bcc-Fe UNDER ISOTHERMAL COMPRESSION

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北京应用物理与计算数学研究所

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. SIMULATIONS AND ANALYSIS OF PHASE TRANSFORMATIONS IN bcc-Fe UNDER ISOTHERMAL COMPRESSION. Acta Metall Sin, 2008, 44(9): 1085-1089 .

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Abstract Using EAM potential and molecular dynamics (MD), we simulate the transition (bcc to hcp) in bcc-Fe under isothermal compression (along [001] orientation). Simulated results reveal that while stress beyond transition threshold, hcp nucleations appear and form flaky grains along (110) face and the system shows an over-relaxation of stress. Mean stress and hcp mass percent increase linearly with volume compression during the growth of hcp nucleations, and longitudinal deviatonic stress reduces linearly with hcp mass percent for the whole transition process. Average potential of hcp atoms are greater than those of bcc atoms.

Key words: molecular dynamics bcc-Fe phase transformation isothermal compression

Received: 21 December 2007

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