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   It is interesting to consider the phase diagram that results if we exclude the Ta5N6 phase £¨e.g., if it is prevented from forming due to particular experimental conditions£©. The result is shown in Fig. 4£¨d£©. In this case, in addition to the
Ta2N and Ta3N5 phases, which are now favorable over a larger region, the Ta4N5 structure appears in a relatively wide range of £¨ ¦ÌN,¦ÌTa£©phase space and, in addition, a structure containing N vacancies in a rocksalt lattice is seen £¨rs-Ta4N3£©. It can be noticed that when sweeping from right to left in the phase diagram and going from high ¦ÌN, low ¦ÌTa to more low ¦ÌN, high ¦ÌTa conditions, the Ta to N ratio increases;namely, it changes from 0.6 £¨Ta3N5£© to 0.8 £¨Ta4N5£©
to 1.33 £¨rs-Ta4N3£© to 2.0 £¨Ta2N£©; that is, the phases change from so-called ¡°higher nitrides¡± to ¡°lower nitrides.¡± This is similar to the trend found in Ref. 2 when heating the Ta3N5 phase under UHV as described in the Introduction, which causes desorption and loss of N atoms as N2, resulting in progressively more Ta-rich materials.
       In Figs. 4£¨c£©and 4£¨d£©, the scale of the N chemical potential is correlated with the N2 pressure for two selected temperatures [cf. Eq. (2)]. At 600 K, it can be seen from Fig. 4(c) that for pressure ranges used in industry and laboratories¡ªi.e., from ultrahigh vacuum to 100 atm (10−15~100 atm or 0.65¡Á10−12¨C0.65¡Á105 Torr£©, which correspond to mN in the range of ,−0.4 to ,−1.4 eV, the Ta5N6 phase is the most stable. This is also the case at 1000 K even though the corresponding range of ¦ÌN is shifted and considerably extended£¨~-0.8 to ~−2.4 eV£©. Considering Fig. 4£¨d£©, however,which contains the metastable N-vacancy structure£¨rs-Ta4N3£© and Ta4N5 phase, it can be seen that at 600 K,Ta4N5 is favored, while at 1000 K, depending on the pressure,either Ta4N5, rs-Ta4N3, or even Ta2N may be favored.Thus, through variation of the temperature and pressure, different structures become energetically favored, and in general,
structures with higher N contents are predicted for higher N2 pressures, while for a given pressure, higher temperatures are predicted to give rise to more N-deficient structures.This is in qualitative agreement with the experimental results.
      In summary, through highly precise total energy FLAPW calculations we studied the relative stability and associated electronic properties of stable and metastable structures of the Ta-N system. In all cases, the calculated equilibrium volume is in excellent agreement with experiment. We find that there are three stable phases¡ªnamely, Ta2N, Ta5N6, and Ta3N5; the rest are metastable. The electronic properties range from strongly metallic £¨Ta2N£© to more resistive£¨Ta5N6£© and finally to insulating £¨Ta3N5£©. The very close energies calculated for the various structures investigated for certain regions of the phase diagram suggest that kinetic effects£¨due, e.g., to diffusion barriers for atomic rearrangement or epitaxial stabilization effects£© will play an important role for this complex system and that the chemical and phase compositions of deposited films will depend critically on the growth conditions. This is in accordance with, and helps explain, the wide range of different structures observed experimentally.

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It is interesting to consider the phase diagram that results if we exclude the Ta5N6 phase £¨e.g., if it is prevented from forming due to particular experimental conditions£©. The result is shown in Fig. 4£¨d£©. In this case, in addition to the Ta2N and Ta3N5 phases, which are now favorable over a larger region, the Ta4N5 structure appears in a relatively wide range of £¨ ¦ÌN,¦ÌTa£©phase space and, in addition, a structure containing N vacancies in a rocksalt lattice is seen £¨rs-Ta4N3£©. It can be noticed that when sweeping from right to left in the phase diagram and going from high ¦ÌN, low ¦ÌTa to more low ¦ÌN, high ¦ÌTa conditions, the Ta to N ratio increases;namely, it changes from 0.6 £¨Ta3N5£© to 0.8 £¨Ta4N5£©to 1.33 £¨rs-Ta4N3£© to 2.0 £¨Ta2N£©; that is, the phases change from so-called ¡°higher nitrides¡± to ¡°lower nitrides.¡± This is similar to the trend found in Ref. 2 when heating the Ta3N5 phase under UHV as described in the Introduction, which causes desorption and loss of N atoms as N2, resulting in progressively more Ta-rich materials.
Èç¹ûÎÒÃÇÅųýTa5N6½×¶Î£¨ÀýÈ磬Èç¹ûÓÉÓÚÌØ¶¨µÄʵÑéÌõ¼þδÄÜÐγɣ©£¬¿¼Âǵõ½µÄÏàͼ½«ºÜÓÐȤ¡£½á¹ûÈçͼ4£¨d£©Ëùʾ¡£ÔÚÕâÖÖÇé¿öÏ£¬³ýÁËĿǰÒÑÔÚ¸ü´óÇøÓòÓÐÀûµÄTa2NºÍTa3N5½×¶Î£¬Ta4N5½á¹¹³öÏÖÔÚÒ»¸ö±È½Ï¿íµÄ·¶Î§£¨¦ÌN£¬¦ÌTa£©Ïà¿Õ¼ä£¬´ËÍ⣬¿ÉÒÔ¿´µ½Ò»¸ö°üº¬ÁËN¿ÕλÊÇÑÒÑθñ½á¹¹£¨rs - Ta4N3£©¡£¿ÉÒÔ×¢Òâµ½£¬µ±ÓÉÓÒÖÁ×óÇåɨÏàͼ£¬ÓɸߦÌN¡¢µÍ¦ÌTa£¬µ½¸üµÍ¦ÌN¡¢¸ß¦ÌTaÌõ¼þ£¬ Ta /N±ÈÔö¼Ó£¬´Ó0.6£¨Ta3N5£©ÖÁ0.8 £¨Ta4N5£©ÖÁ1.33£¨rs - Ta4N3£©ÖÁ2.0£¨Ta2N£©¸Ä±ä£¬Ò²¾ÍÊÇ˵£¬Ïà±äÊÇ´ÓËùνµÄ¡°¸ßµª»¯Îµ½¡°µÍµª»¯Î£¬±ä»¯Ç÷ÊÆÓëÔڲο¼ÎÄÏ×2·¢ÏÖµÄÀàËÆ£¬ÈçÒýÑÔÖÐËùÊö£¬ÌظßѹϼÓÈȵÄTa3N5Ï࣬Õ⽫µ¼ÖÂÍѸ½ºÍµªÔ­×ÓÒÔN2ÐÎʽËðºÄ£¬Ôì³É¸»Ta²ÄÁϵÄÖð²½Ðγɡ£
2Â¥2011-03-03 14:57:01
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Originally posted by 8814402 at 2011-03-03 15:20:04:
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In Figs. 4£¨c£©and 4£¨d£©, the scale of the N chemical potential is correlated with the N2 pressure for two selected temperatures [cf. Eq. (2)].ÔÚͼ4cºÍdÖУ¬ÔÚÁ½¸öÑ¡¶¨µÄζÈÏ£¬N»¯ºÏÎïµçѹÓëN2ѹÁ¦Ïà¹Ø¡£ At 600 K, it can be seen from Fig. 4(c) that for pressure ranges used in industry and laboratories¡ªi.e., from ultrahigh vacuum to 100 atm (10−15~100 atm or 0.65¡Á10−12¨C0.65¡Á105 Torr£©, which correspond to mN in the range of ,−0.4 to ,−1.4 eV, the Ta5N6 phase is the most stable.´Óͼ4c¿ÉÒÔ¿´³ö£¬ÔÚ600K£¬ÔÚ¹¤ÒµºÍʵÑéÊÒʹÓõÄѹÁ¦·¶Î§£¬Ò²¾ÍÊÇ´Ó³¬¸ßÕæ¿Õµ½100´óÆøÑ¹£¬ÕâÓëmNµÄ −0.4µ½−1.4 eV ·¶Î§Ï൱£¬Ta5N6ÏàÊÇ×îÎȶ¨µÄ¡£This is also the case at 1000 K even though the corresponding range of ¦ÌN is shifted and considerably extended£¨~-0.8 to ~−2.4 eV£©.ÔÚ1000KµÄÇé¿öÒ²ÊÇÈç´Ë£¬¾¡¹Ü¦ÌNµÄÏàÓ¦·¶Î§ ·¢ÉúÁËת»»ºÍÏ൱³Ì¶ÈµÄÍØÕ¹£¨~-0.8µ½ ~−2.4 eV£©Considering Fig. 4£¨d£©, however,which contains the metastable N-vacancy structure£¨rs-Ta4N3£© and Ta4N5 phase, it can be seen that at 600 K,Ta4N5 is favored, while at 1000 K, depending on the pressure,either Ta4N5, rs-Ta4N3, or even Ta2N may be favored. È»¶ø´Ó°üº¬Á˶àÖØÎȶ¨µÄN-Õæ¿Õ½á¹¹£¨rs-Ta4N3£©ºÍTa4N5ÏàµÄͼ4dÒà¿É¿´³öTÔÚ600K£¬Ta4N5ÊÇÖ÷µ¼µÄ£¬È»¶øÔÚ1000K£¬ÒÀ¾Ý²»Í¬µÄѹÁ¦£¬Ta4N5, rs-Ta4N3Éõ»òTa2N¶¼¿ÉÄÜÕ¼¾ÝÖ÷µ¼µØÎ»¡£ Thus, through variation of the temperature and pressure, different structures become energetically favored, and in general, structures with higher N contents are predicted for higher N2 pressures, while for a given pressure, higher temperatures are predicted to give rise to more N-deficient structures.This is in qualitative agreement with the experimental results.Òò´Ë£¬Í¨¹ýζȺÍѹÁ¦µÄ±ä»¯£¬²»Í¬µÄ½á¹¹¾ßÓÐÄÜÁ¿ÓÅÊÆ¡£Í¨³£ËµÀ´£¬½Ï¸ßµÄµªÆøÑ¹Á¦Óë½á¹¹ÖеĸßNº¬Á¿Ïà¹Ø£»¶ø¶ÔÓÚÒ»¸öÒ»¶¨µÄѹÁ¦£¬½Ï¸ßµÄζÈÓÐÀûÓÚ¸ü¶àµÍNº¬Á¿½á¹¹µÄÐγɡ£ÕâÓëʵÑé½á¹û¾ßÓÐÊýÁ¿Ò»ÖÂÐÔ¡£
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Originally posted by 8814402 at 2011-03-03 16:22:26:
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In summary, through highly precise total energy FLAPW calculations we studied the relative stability and associated electronic properties of stable and metastable structures of the Ta-N system. In all cases, the calculated equilibrium volume is in excellent agreement with experiment. We find that there are three stable phases¡ªnamely, Ta2N, Ta5N6, and Ta3N5; the rest are metastable. The electronic properties range from strongly metallic £¨Ta2N£© to more resistive£¨Ta5N6£© and finally to insulating £¨Ta3N5£©. The very close energies calculated for the various structures investigated for certain regions of the phase diagram suggest that kinetic effects£¨due, e.g., to diffusion barriers for atomic rearrangement or epitaxial stabilization effects£© will play an important role for this complex system and that the chemical and phase compositions of deposited films will depend critically on the growth conditions. This is in accordance with, and helps explain, the wide range of different structures observed experimentally.   
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Originally posted by 8814402 at 2011-03-03 16:58:24:
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