Prediction of entropy stabilized incommensurate phases in the system M o S 2 − M o T e 2
A first principles phase diagram calculation, that included van der Waals interactions, was performed for the 3D bulk system ( 1 − X ) · M o S 2 − ( X ) · M o T e 2 . Surprisingly, the predicted phase diagram has at least two ordered phases, at X ≈ 0.46 , even though all calculated formation energie...
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| Veröffentlicht in: | Journal of applied physics 2016-10, Vol.120 (15) |
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| creator | Burton, B. P. Singh, A. K. |
| description | A first principles phase diagram calculation, that included van der Waals interactions, was performed for the 3D bulk system
(
1
−
X
)
·
M
o
S
2
−
(
X
)
·
M
o
T
e
2
. Surprisingly, the predicted phase diagram has at least two ordered phases, at
X
≈
0.46
, even though all calculated formation energies are positive; in a ground-state analysis that examined all configurations with 16 or fewer anion sites. The lower-temperature I-phase is predicted to transform to a higher-temperature
I
′
-phase at
T
≈
500
K
, and
I
′
disorders at
T
≈
730
K
. Both these transitions are predicted to be first-order, and there are broad two-phase fields on both sides of the ordered regions. Both the I- and
I
′
-phases are predicted to be incommensurate, i.e., aperiodic: I-phase in three dimensions; and
I
′
-phase in two dimensions. |
| doi_str_mv | 10.1063/1.4964868 |
| format | Article |
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(
1
−
X
)
·
M
o
S
2
−
(
X
)
·
M
o
T
e
2
. Surprisingly, the predicted phase diagram has at least two ordered phases, at
X
≈
0.46
, even though all calculated formation energies are positive; in a ground-state analysis that examined all configurations with 16 or fewer anion sites. The lower-temperature I-phase is predicted to transform to a higher-temperature
I
′
-phase at
T
≈
500
K
, and
I
′
disorders at
T
≈
730
K
. Both these transitions are predicted to be first-order, and there are broad two-phase fields on both sides of the ordered regions. Both the I- and
I
′
-phases are predicted to be incommensurate, i.e., aperiodic: I-phase in three dimensions; and
I
′
-phase in two dimensions.</description><identifier>ISSN: 0021-8979</identifier><identifier>EISSN: 1089-7550</identifier><identifier>DOI: 10.1063/1.4964868</identifier><identifier>CODEN: JAPIAU</identifier><language>eng</language><ispartof>Journal of applied physics, 2016-10, Vol.120 (15)</ispartof><rights>U.S. Government</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0002-7212-6310</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jap/article-lookup/doi/10.1063/1.4964868$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,780,784,794,4512,27924,27925,76384</link.rule.ids></links><search><creatorcontrib>Burton, B. P.</creatorcontrib><creatorcontrib>Singh, A. K.</creatorcontrib><title>Prediction of entropy stabilized incommensurate phases in the system M o S 2 − M o T e 2</title><title>Journal of applied physics</title><description>A first principles phase diagram calculation, that included van der Waals interactions, was performed for the 3D bulk system
(
1
−
X
)
·
M
o
S
2
−
(
X
)
·
M
o
T
e
2
. Surprisingly, the predicted phase diagram has at least two ordered phases, at
X
≈
0.46
, even though all calculated formation energies are positive; in a ground-state analysis that examined all configurations with 16 or fewer anion sites. The lower-temperature I-phase is predicted to transform to a higher-temperature
I
′
-phase at
T
≈
500
K
, and
I
′
disorders at
T
≈
730
K
. Both these transitions are predicted to be first-order, and there are broad two-phase fields on both sides of the ordered regions. Both the I- and
I
′
-phases are predicted to be incommensurate, i.e., aperiodic: I-phase in three dimensions; and
I
′
-phase in two dimensions.</description><issn>0021-8979</issn><issn>1089-7550</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid/><recordid>eNp9UMlKBDEUDKLgOHrwD95Z6PFl6SR9lMENRhQcL16adPo1E5le6ERh_ALPfqJf4jbgzVMVRVVBFWPHHGcctTzlM1VoZbXdYROOtshMnuMumyAKntnCFPvsIMYnRM6tLCbs8W6kOvgU-g76BqhLYz9sICZXhXV4pRpC5_u2pS4-jy4RDCsXKX6pkFYEcRMTtXADPdyDgI-39x--BAJxyPYat450tMUpe7g4X86vssXt5fX8bJFFrjBlFkl6bW1l0IjKo2kaLHSRc-EUz40knVv0tlKaa-PJCsFV7b0zlSShjJBTdvLbG31I7ntJOYyhdeOmfOnHkpfbR8qhbv4zcyy_L_wLyE9hH2II</recordid><startdate>20161021</startdate><enddate>20161021</enddate><creator>Burton, B. P.</creator><creator>Singh, A. K.</creator><scope/><orcidid>https://orcid.org/0000-0002-7212-6310</orcidid></search><sort><creationdate>20161021</creationdate><title>Prediction of entropy stabilized incommensurate phases in the system M o S 2 − M o T e 2</title><author>Burton, B. P. ; Singh, A. K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-s140t-80e3c688b7072bc07ff0969512a41573e6580c8b46167ce82214dcca7b3e24723</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Burton, B. P.</creatorcontrib><creatorcontrib>Singh, A. K.</creatorcontrib><jtitle>Journal of applied physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Burton, B. P.</au><au>Singh, A. K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Prediction of entropy stabilized incommensurate phases in the system M o S 2 − M o T e 2</atitle><jtitle>Journal of applied physics</jtitle><date>2016-10-21</date><risdate>2016</risdate><volume>120</volume><issue>15</issue><issn>0021-8979</issn><eissn>1089-7550</eissn><coden>JAPIAU</coden><abstract>A first principles phase diagram calculation, that included van der Waals interactions, was performed for the 3D bulk system
(
1
−
X
)
·
M
o
S
2
−
(
X
)
·
M
o
T
e
2
. Surprisingly, the predicted phase diagram has at least two ordered phases, at
X
≈
0.46
, even though all calculated formation energies are positive; in a ground-state analysis that examined all configurations with 16 or fewer anion sites. The lower-temperature I-phase is predicted to transform to a higher-temperature
I
′
-phase at
T
≈
500
K
, and
I
′
disorders at
T
≈
730
K
. Both these transitions are predicted to be first-order, and there are broad two-phase fields on both sides of the ordered regions. Both the I- and
I
′
-phases are predicted to be incommensurate, i.e., aperiodic: I-phase in three dimensions; and
I
′
-phase in two dimensions.</abstract><doi>10.1063/1.4964868</doi><tpages>4</tpages><orcidid>https://orcid.org/0000-0002-7212-6310</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-8979 |
| ispartof | Journal of applied physics, 2016-10, Vol.120 (15) |
| issn | 0021-8979 1089-7550 |
| language | eng |
| recordid | cdi_scitation_primary_10_1063_1_4964868 |
| source | AIP Journals Complete; Alma/SFX Local Collection |
| title | Prediction of entropy stabilized incommensurate phases in the system M o S 2 − M o T e 2 |
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