Search for correlations of martensitic transition temperature with electronic and crystal structure parameters in TiMe compounds

Shabalovskaya, Svetlana

doi:10.1016/0038-1098(89)90460-2

Cited by 12 publications

(4 citation statements)

References 8 publications

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“…At 33% and at 50% concentrations of Sc, we find two stable phases Au Au-Ti (Gold -Titanium). Five ordered compounds have been reported for the system Au-Ti at low temperature: Au 4 Ti, Au 2 Ti, αAuTi, βAuTi, and AuT 3 [9,10,48,101,[160][161][162][163][164][165][166][167][168][169]311,283,321,298]. We confirm the stability of αAuTi-B11, Au 4 Ti-D1 a and AuTi 3 -A15.…”

Section: Ag-y Systemsupporting

confidence: 74%

“…Pd-Ti (Palladium -Titanium). This system has been subject of conflicting results for several years [9,10,169,[276][277][278][279][280][281][282][283][284][285][286][287][288][289][290][291]. Our ab initio method confirms the stability of the compounds PdTi 2 -C11 b , PdTi 3 -A15, and Pd 3 Ti-D0 24 .…”

Section: Pd-pt System Low Temperature Phases Comparison Chart Composi...mentioning

confidence: 52%

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Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Curtarolo

Morgan

Ceder

2005

Calphad

332

320

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systems in which the ab initio method predicts that no compounds are stable). A detailed comparison to experimental data confirms the high accuracy with which ab initio methods can predict ground states. A 2 B 2 hcp superstructure for RhRu, and an A 2 B 4 hcp superstructure for RhRu 2 (Appendix (XI)). In addition, we find two new crystal structures which are not superstructures of fcc, bcc or hcp: MoZr 3 and Mo 5 Ti (for Mo 5 Ti, MoZr 5 , and Nb 5 Ru) (Appendix (XII)). II. THE LIBRARY: ALLOYS AND STRUCTURESBinary alloys. Our calculated library contains 80 binary intermetallic alloys. The alloys include the binaries that can be made from row 5 transition metals, as well as some systems with Aluminum, Gold, Magnesium, Platinum, Scandium, Sodium, Titanium, and Technetium. The alloys are: AgAu, AgCd, AgMg, where the superscript * indicates the systems in which the high throughput ab initio method predicts that no compounds are stable: 57 alloys form compounds and 23 are non compound forming.Structures and their prototypes. The library contains 176 crystal structures. Many of these have the same structure type but with different compositions of occupancies, for example, AB 3 and A 3 B (also AB and BA if the point groups of atomic positions of A and B are different), so the number of distinct prototypes is 101. The various concentrations are listed in the table below.TcZr-B2 TABLE 6: Experimentally unknown, non-identified or speculated compounds and ab initio predictions (21 entries). 48 C. Experimental solid solutions, two-phases and "not studied" regions and possible ab initio predictions Experimental non-compound ⇔ ab initio compound System Experimental resultAb initio result Ag-Au short-range order 950 • C Ag 4 Au-D1a/tie-line Ag-Au short-range order 950 • C Ag 3 Au-L1 2 /D0 23 /Al 3 Pu/NbPd 3 /D0 22 /D0 24 Ag-Au short-range order 950 • C Ag 2 Au-C37/MoPt 2 Ag-Au short-range order 950 • C AgAu-L1 0 Ag-Au short-range order 950 • C AgAu 2 -C37/MoPt 2 Ag-Au short-range order 950 • C AgAu 3 -L1 2 /D0 22 /D0 23 Ag-Cd fcc solid solution Ag 3 Cd-D0 22 /D0 24

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Section: Ag-y Systemsupporting

confidence: 74%

Section: Pd-pt System Low Temperature Phases Comparison Chart Composi...mentioning

confidence: 52%

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Curtarolo

Morgan

Ceder

2005

Calphad

332

320

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“…Experimentally, the high-temperature phase of TiPd is a cubic CsCl-type (cP2, B2) structure; the low-temperature martensitic phase is an orthorhombic AuCd-type (oP4, B19) structure [14,43,44]. We calculated the total energies and structural properties of several other competing phases [CrB (oC8, B33), AuCu (tP2, L10), NiTi (mP4, B19 0 )].…”

Section: Tipdmentioning

confidence: 99%

The electronic, elastic, and structural properties of Ti–Pd intermetallics and associated hydrides from first principles calculations

Chen

Morris

2010

Intermetallics

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“…However, Shabalovskaya and N m n e r . (1988) andShabalovskaya (1989) reported that TiCo exhibits a 8 2 Io hcp transformation Q around 40 K.See, e.g., Chen and Franren (1989).Not very clear Some early reports indicated that U . T I had a monoclinic form with a value of @ near 90' (see, e.g., Cmeni el al (1962) and Eremcnko and Shtepa (1970).…”

mentioning

confidence: 99%

Electronic structure and phase stability of three series of B2 Ti-transition-metal compounds

Zhang

Guo

1995

J. Phys.: Condens. Matter

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Self-consistent electronic structure calculations have been performed for the 12 B2 TiM compounds (M=Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au) using the linear muffin-tin orbital (LMTO) method. The calculated lattice constants and bulk moduli are in good agreement with measurements. An analysis of the possible correlations between the instability of the B2 structure and the electronic structures of the 12 TiM compounds has been carried out. The sequence of the B2 phase instabilities and the cubic to orthorhombic (or monoclinic) to orthorhombic (or monoclinic) to tetragonal tendency in the three TiM series have been discussed in terms of a band filling effect. The possible driving mechanisms of the structural phase transitions in the TiM series have been analysed based on the results of generalized susceptibility X0(q) calculations.

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Search for correlations of martensitic transition temperature with electronic and crystal structure parameters in TiMe compounds

Cited by 12 publications

References 8 publications

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

The electronic, elastic, and structural properties of Ti–Pd intermetallics and associated hydrides from first principles calculations

Electronic structure and phase stability of three series of B2 Ti-transition-metal compounds

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