Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation
Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabi...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Wang, X.Z. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2015transfer abstract |
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| Umfang: |
6 |
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| Übergeordnetes Werk: |
Enthalten in: Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects - Moreno-Cabezali, Belen Maria ELSEVIER, 2020, an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids, New York, NY [u.a.] |
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| Übergeordnetes Werk: |
volume:207 ; year:2015 ; pages:309-314 ; extent:6 |
| Links: |
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| DOI / URN: |
10.1016/j.molliq.2015.03.053 |
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ELV018260764 |
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| 245 | 1 | 0 | |a Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation |
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| 520 | |a Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. | ||
| 520 | |a Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. | ||
| 700 | 1 | |a Liu, X.Y. |4 oth | |
| 700 | 1 | |a Javed, A. |4 oth | |
| 700 | 1 | |a Zhu, C. |4 oth | |
| 700 | 1 | |a Liang, G.Y. |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n Elsevier |a Moreno-Cabezali, Belen Maria ELSEVIER |t Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects |d 2020 |d an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids |g New York, NY [u.a.] |w (DE-627)ELV004280490 |
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10.1016/j.molliq.2015.03.053 doi GBVA2015004000025.pica (DE-627)ELV018260764 (ELSEVIER)S0167-7322(15)30003-9 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Wang, X.Z. verfasserin aut Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation 2015transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Liu, X.Y. oth Javed, A. oth Zhu, C. oth Liang, G.Y. oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:207 year:2015 pages:309-314 extent:6 https://doi.org/10.1016/j.molliq.2015.03.053 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 207 2015 309-314 6 045F 540 |
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10.1016/j.molliq.2015.03.053 doi GBVA2015004000025.pica (DE-627)ELV018260764 (ELSEVIER)S0167-7322(15)30003-9 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Wang, X.Z. verfasserin aut Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation 2015transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Liu, X.Y. oth Javed, A. oth Zhu, C. oth Liang, G.Y. oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:207 year:2015 pages:309-314 extent:6 https://doi.org/10.1016/j.molliq.2015.03.053 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 207 2015 309-314 6 045F 540 |
| allfields_unstemmed |
10.1016/j.molliq.2015.03.053 doi GBVA2015004000025.pica (DE-627)ELV018260764 (ELSEVIER)S0167-7322(15)30003-9 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Wang, X.Z. verfasserin aut Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation 2015transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Liu, X.Y. oth Javed, A. oth Zhu, C. oth Liang, G.Y. oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:207 year:2015 pages:309-314 extent:6 https://doi.org/10.1016/j.molliq.2015.03.053 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 207 2015 309-314 6 045F 540 |
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10.1016/j.molliq.2015.03.053 doi GBVA2015004000025.pica (DE-627)ELV018260764 (ELSEVIER)S0167-7322(15)30003-9 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Wang, X.Z. verfasserin aut Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation 2015transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Liu, X.Y. oth Javed, A. oth Zhu, C. oth Liang, G.Y. oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:207 year:2015 pages:309-314 extent:6 https://doi.org/10.1016/j.molliq.2015.03.053 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 207 2015 309-314 6 045F 540 |
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10.1016/j.molliq.2015.03.053 doi GBVA2015004000025.pica (DE-627)ELV018260764 (ELSEVIER)S0167-7322(15)30003-9 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Wang, X.Z. verfasserin aut Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation 2015transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. Liu, X.Y. oth Javed, A. oth Zhu, C. oth Liang, G.Y. oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:207 year:2015 pages:309-314 extent:6 https://doi.org/10.1016/j.molliq.2015.03.053 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 207 2015 309-314 6 045F 540 |
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Wang, X.Z. ddc 540 ddc 004 bkl 85.35 bkl 54.80 Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation |
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Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation |
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phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation |
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Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation |
| abstract |
Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. |
| abstractGer |
Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. |
| abstract_unstemmed |
Molecular dynamics and experimental study has been carried out to investigate the phase transition behavior in coupled lanthanum zirconate/yttria stabilized zirconia (LZ/YSZ) system. Molecular dynamics (MD) study shows that a tetragonal (t) to monoclinic (m) phase transition behavior of yttria-stabilized zirconia (YSZ) was induced by the lanthanum zirconate (LZ) in the coupled LZ/YSZ system. From an analysis of MD simulations of cooling the coupled LZ/YSZ system down from 1473K to 1273K, a volume expansion occurs on the volume change curve, which implies the t to m phase transition in YSZ occurs. In the same condition, however, no trace of volume expansion appears on the cooling curve of single t-YSZ. The simulation results show that the cooling rate significantly affected the phase transition in LZ/YSZ coupled system. The volume expansion in coupled LZ/YSZ at slow cooling rate (0.8K/ps) was found more significant. The radial distribution functions (RDFs) based on the cations (Zr, Y and La ions) in LZ and YSZ, the technique of tracing cluster based on the cluster type index method (CTIM), the X-ray diffraction (XRD) and the transmission electron microscope (TEM) have been used to confirm simulation results. It is also found that the Y ion loss from YSZ in the coupled-system may be an important reason for t-YSZ to m-YSZ phase by the results of simulation of MD. |
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Phase transition behavior of yttria-stabilized zirconia from tetragonal to monoclinic in the lanthanum zirconate/yttria-stabilized zirconia coupled-system using molecular dynamics simulation |
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