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各位大蝦幫忙翻譯一下，急！謝謝！ 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 （ μN,μTa）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 μN, low μTa to more low μN, high μTa 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 “l(fā)ower 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—i.e., from ultrahigh vacuum to 100 atm (10−15~100 atm or 0.65×10−12–0.65×105 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 μN 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—namely, 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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8814402
至尊木蟲 (職業(yè)作家)
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寂寞傾城(金幣+5, 翻譯EPI+1): 2011-03-03 15:11:17
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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 （ μN,μTa）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 μN, low μTa to more low μN, high μTa 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 “l(fā)ower 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. 如果我們排除Ta5N6階段（例如，如果由于特定的實驗條件未能形成），考慮得到的相圖將很有趣。結(jié)果如圖4（d）所示。在這種情況下，除了目前已在更大區(qū)域有利的Ta2N和Ta3N5階段，Ta4N5結(jié)構(gòu)出現(xiàn)在一個比較寬的范圍（μN，μTa）相空間，此外，可以看到一個包含了N空位是巖鹽格結(jié)構(gòu)（rs - Ta4N3）。可以注意到，當(dāng)由右至左清掃相圖，由高μN、低μTa，到更低μN、高μTa條件， Ta /N比增加，從0.6（Ta3N5）至0.8 （Ta4N5）至1.33（rs - Ta4N3）至2.0（Ta2N）改變，也就是說，相變是從所謂的“高氮化物”到“低氮化物”，變化趨勢與在參考文獻2發(fā)現(xiàn)的類似，如引言中所述，特高壓下加熱的Ta3N5相，這將導(dǎo)致脫附和氮原子以N2形式損耗，造成富Ta材料的逐步形成。 |
2樓2011-03-03 14:57:01
3樓2011-03-03 15:17:54
8814402
至尊木蟲 (職業(yè)作家)
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4樓2011-03-03 15:20:04
5樓2011-03-03 15:36:44
8814402
至尊木蟲 (職業(yè)作家)
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寂寞傾城(金幣+15): 2011-03-03 16:37:06
| 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)].在圖4c和d中，在兩個選定的溫度下，N化合物電壓與N2壓力相關(guān)。 At 600 K, it can be seen from Fig. 4(c) that for pressure ranges used in industry and laboratories—i.e., from ultrahigh vacuum to 100 atm (10−15~100 atm or 0.65×10−12–0.65×105 Torr）, which correspond to mN in the range of ,−0.4 to ,−1.4 eV, the Ta5N6 phase is the most stable.從圖4c可以看出，在600K，在工業(yè)和實驗室使用的壓力范圍，也就是從超高真空到100大氣壓，這與mN的 −0.4到−1.4 eV 范圍相當(dāng)，Ta5N6相是最穩(wěn)定的。This is also the case at 1000 K even though the corresponding range of μN is shifted and considerably extended（~-0.8 to ~−2.4 eV）.在1000K的情況也是如此，盡管μN的相應(yīng)范圍 發(fā)生了轉(zhuǎn)換和相當(dāng)程度的拓展（~-0.8到 ~−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. 然而從包含了多重穩(wěn)定的N-真空結(jié)構(gòu)（rs-Ta4N3）和Ta4N5相的圖4d亦可看出T在600K，Ta4N5是主導(dǎo)的，然而在1000K，依據(jù)不同的壓力，Ta4N5, rs-Ta4N3甚或Ta2N都可能占據(jù)主導(dǎo)地位。 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.因此，通過溫度和壓力的變化，不同的結(jié)構(gòu)具有能量優(yōu)勢。通常說來，較高的氮氣壓力與結(jié)構(gòu)中的高N含量相關(guān)；而對于一個一定的壓力，較高的溫度有利于更多低N含量結(jié)構(gòu)的形成。這與實驗結(jié)果具有數(shù)量一致性。 |
6樓2011-03-03 16:17:43
8814402
至尊木蟲 (職業(yè)作家)
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7樓2011-03-03 16:22:26
好人吶，謝謝啦！ 8樓2011-03-03 16:37:30
8814402
至尊木蟲 (職業(yè)作家)
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★ ★ ★ ★ ★ ★ ★ ★ ★ ★
ringzhu(金幣+10): ~~ 2011-03-11 09:19:10
ringzhu(金幣+10): ~~ 2011-03-11 09:19:10
|
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—namely, 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. 總之，通過高度精確的總能FLAPW方法計算，我們研究了Ta- N系統(tǒng)的穩(wěn)態(tài)和亞穩(wěn)態(tài)結(jié)構(gòu)的相對穩(wěn)定性和相關(guān)的電學(xué)特性。在所有情況下，計算出的平衡量與實驗符合較好。我們發(fā)現(xiàn)，有三種穩(wěn)定的階段，即Ta2N、Ta5N6和Ta3N5，其余的是亞穩(wěn)態(tài)。電學(xué)性質(zhì)的范圍從強烈的金屬性（Ta2N），到電阻性（Ta5N6），最后以絕緣（Ta3N5）結(jié)束。為研究相圖的某些區(qū)域的各種結(jié)構(gòu)能量計算表明，動力學(xué)效應(yīng)（因為，例如，由于原子排列造成的擴散障礙或外延穩(wěn)定效應(yīng)）將在這個復(fù)雜體系發(fā)揮重要作用，沉積薄膜的化學(xué)和相組成將嚴(yán)格地取決于生長條件。這與實驗中觀測到寬范圍的不同結(jié)構(gòu)一致，并有助于解釋實驗結(jié)果。 |
9樓2011-03-03 16:56:55
8814402
至尊木蟲 (職業(yè)作家)
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10樓2011-03-03 16:58:24
11樓2011-03-03 18:40:28
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