p r es e n t s ta tu s o f l p f
play

P r es e n t S ta tu s o f L P F 5 0 0 fu lltim e a c a d e m ic - PowerPoint PPT Presentation

Mar 08, 2024 •194 likes •595 views

M a te ria ls G e n o m e In it ia tiv e (U S A ) 2 011 -2 02 0 M ateria ls In fo rm a tic s In itia tiv e (J a pa n ) 2 01 4- 20 25 M ater ia ls In fo r m atic s In itia tive (J a pa n ) 2 01 4- 20 25 M a te ria ls G e n o m e In s titu

  1. M a te ria ls G e n o m e In it ia tiv e (U S A ) 2 011 -2 02 0 M ateria ls In fo rm a tic s In itia tiv e (J a pa n ) 2 01 4- 20 25 M ater ia ls In fo r m atic s In itia tive (J a pa n ) 2 01 4- 20 25 M a te ria ls G e n o m e In s titu te (M G I-S H U , C h in a ) M A R V E L In itia tive (S w itz e rla n d ) 2 01 4- 20 2 5 M a te ria ls G e n om e E n g ine e r in g (U S T B , C h in a ) T h e Im p o rta n ce o f th e M e nd e lee v (P e rio d ic) N u m b e r in C ry s ta l S tru c tu re P red iction - a D a ta -C e ntric A p p ro a c h P ie rr e V illa rs M a te r ia l P h a s e s D a ta S ys te m (M P D S ) V itzn a u (S w itze r la n d ) v illa rs .m pd s @ b lu ew in .c h htt p://p a u lin g file .co m htt ps ://m p ds .io

  2. M a te ria ls G e n o m e In it ia tiv e (U S A ) 2 011 -2 02 0 M ateria ls In fo rm a tic s In itia tiv e (J a pa n ) 2 01 4- 20 25 M ater ia ls In fo r m atic s In itia tive (J a pa n ) 2 01 4- 20 25 M a te ria ls G e n o m e In s titu te (M G I-S H U , C h in a ) M A R V E L In itia tive (S w itz e rla n d ) 2 01 4- 20 2 5 M a te ria ls G e n om e E n g ine e r in g (U S T B , C h in a ) A D a ta -C e n tric A p p ro a c h T he PA U L IN G F IL E p roje c t

  3. P A U L IN G ¡F IL E ¡w a s ¡ s ta rte d ¡in ¡1 9 9 4 S in c e ¡J a n u a ry ¡2 0 1 6 ¡e q u a lly a s ¡ c o lla b o ra tio n ¡b e tw e e n ¡J S T ¡a n d ¡M P D S c o p y rig h te d ¡b y ¡N IM S ¡a nd ¡M P D S D u rin g la s t 2 5 y ea rs : P r es e n t S ta tu s o f L P F 5 0 0 fu lltim e a c a d e m ic 3 9 7 '0 0 0 c rys ta l stru c tu re e n trie s m a n p o w e r h a v e b e e n 5 9 '0 0 0 p h a se d ia g ra m s in v es te d 1 4 0 '0 0 0 p h ys ic a l p r o p e rtie s (8 0 0 '0 0 0 p ro p e rtie s c o u nts) U p to n o w u s e d fu n d s : 30 M io . E u ro 2 7 0 '0 0 0 b iblio g r a p h ic e n trie s s u m m a riz in g o v e r 1 8 5 '0 0 0 s e le c te d 1 2 pro du c ts c on ta in L P F da ta : p ub lic a tio n s (a ll d o ne b y pro fes sio n a l ex p er ts ) M P D S p la tfo rm (M P D S /M D In c .) A to m W o rk /A tom W o rk -a d va n ce d (N IM S ) A lloy P ha se D ia g ra m C e nte r (A S M ) h ttp ://pa u lin g file .c o m L P F in S p rin g erM ate ria ls (S p rin g er) h ttp s ://m p d s .io P e a rs on 's C ry sta l D a ta ( A S M ) h ttp s ://cry s td b .n im s .g o .jp C o ord in a tes in P D F 4 + (IC D D ) ...

  4. C ritic a l E v a lu a tio n a n d C o n s eq u e n t S ta n d a rd iz a tio n is a M U S T A ll d o n e b y p ro fe s s io n a l e x p e rts (n o t b y s tu d e n ts ) E S D D E v a lu a tio n , S ta nd a rd iz a tio n , D e riv ed D a ta 6: Database 5: Phase Level 4: Structure Type Level 3: Chemical System Level 2: Data Set Level 1: Field Level 0: RDBMS Level F o r a n y D a ta M in in g Te c hn iq u e th e fo llo w ing is v alid: G a rb a g e in - G a r b a g e o u t

  5. T h e F o u rth P a ra d ig m a n d th e p r e s e n t m ate ria ls d a ta b a s e s itu a tio n F o u r th P a ra d ig m : 3 e S c ie n c e : D a ta -In ten s ive D is co v ery th ro ug h D ata E x p lo ra tio n S e c o n d P ar a d ig m S e co n d P ar a d ig m T h ird P ar a d ig m O nly p os sible T h eo re tic al S c ie nc e T h eo re tica l S c ie nc e C om p utatio na l S c ie nc e if lin ke d F irst P a ra d ig m T h ir d P ara d ig m E x pe rim en ta l S c ie nc e C o m p utatio n a l S c ie nc e 1 2 D a ta b a s e D a ta b a s e D a ta b a s e B ut ho w ? P ro d u c e r 1 P r o d u c e r 2 P ro d u c e r 3 A u th o r s w h o p u b lis h P r o f e s s io n a l d a ta P r o f e s s io n a l c o m - o r ig in a l p a p e rs o n e x p e r ts p ro d u c in g p u ta tio n a l s c ie n c e e x p e rim e n ta l a n d / o r d a ta s e t s o f h ig h e s t e x p e r ts w h o c a n c o m p u ta tio n in q u a lity fr o m a v a ila b le c a lc u la te d a ta w it h 4 e - jo u rn a l / e -b o o k s d a ta s o u rc e s e x p lic it d e fin it io n s F ou rth P a ra d ig m c an n o t b e p re se n tly p e e r re v ie w e d e d ito r re v ie w e d n a tio n a l p r o je c t s a p p lie d to m a te ria ls M A R V E L PA U L IN G F IL E d a tab a s e s. L IN K th ro u g h C h e m ic a l S y s te m a n d C h e m ica l F o rm u la (a v a ila b le in a ll m a te ria ls d a ta b a s e s) IS N O T P O S S IB L E A S in a b o u t 5 0 % o f ca s e s th e re e x ists 'B e rth o llid e P h a se s ' + 'P o lym o rp h is m ' + M in e ra ls

  6. M P D S p la t fo rm P.V illa rs M a te r ia l P h a s e s D a ta S y s te m ( M P D S ) V itz n a u ( Sw it ze r la n d ) villa rs .m p d s@ b lu e w in .c h h ttp :// p a u lin g file .c o m h ttp s :// m p d s .io F u tu r e D e v e lo p m e n t

  7. "h a ve a try " w w w.m p d s .io

  8. M a te ria ls G e n o m e In it ia tiv e (U S A ) 2 011 -2 02 0 M ateria ls In fo rm a tic s In itia tiv e (J a pa n ) 2 01 4- 20 25 M ater ia ls In fo r m atic s In itia tive (J a pa n ) 2 01 4- 20 25 M a te ria ls G e n o m e In s titu te (M G I-S H U , C h in a ) M A R V E L In itia tive (S w itz e rla n d ) 2 01 4- 20 2 5 M a te ria ls G e n om e E n g ine e r in g (U S T B , C h in a ) D ata M in in g b y u s in g E le m e nta l P ro p e rty P a ra m e ter s (E P P ) (G o v e rnin g F a cto rs ) + th e PA U L IN G FIL E H o w m a n y d is tin ct G o ve rn in g F a c to rs ex is t?

  9. Data Mining PAULING FILE Two principal different ways of Data Mining: Materials I) Pattern within Materials Properties Properties 20 density ¡[Mg ¡m‰ … ] 4 8 12 44 47 5 0 53 56 59 62 65 70 75 IA IIA IA IIA IIIB IIIB IV IV B B V V B B V V IB IB V V IIB IIB V V IIIB IIIB V V IIIB IIIB V V IIIB IIIB IB IB IIB IIB IIIA IIIA IV IV A A V V A A V V IA IA V V IIA IIA V V IIIA IIIA C s 55 Ba 56 H f 72 T a 73 W 74 R e 75 Fleischer Plot 5 9 45 48 5 1 54 1 2 3 4 5 6 7 8 9 1 0 1 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 Q N 1 15 Fr 87 R a 88 6 10 2 H e 1 1 2 1 H 1 1 L a 57 1 A N P N 13 A c 89 3 L i 2 4 B e 8 5 B 8 2 6 C 8 8 7 N 9 4 8 O 1 0 0 9 F 1 0 6 1 0 N e 1 1 3 14 16 1 2 8 20 22 24 26 28 30 32 10 1 1 N a 3 1 2 M g 9 1 3 A l 8 3 1 4 S i 8 9 1 5 P 9 5 1 6 S 1 0 1 1 7 C l 1 0 7 1 8 A r 1 1 4 3 8 1 9 K 4 2 0 C a 1 0 2 1 S c 1 4 2 6 2 3 V 5 0 2 4 C r 5 4 2 8 2 6 F e 6 22 7 C o 6 6 2 8 N i 7 0 2 9 C u 7 4 3 0 Z n 7 8 3 1 G a 8 4 3 2 G e 9 0 3 3 A s 9 6 3 4 S e 1 0 2 3 5 B r 1 0 8 3 6 K r 1 1 5 2 T i 4 5 M n 5 4 6 Materials 3 7 R b 5 3 8 S r 1 1 3 9 Y 1 5 4 0 Z r 4 7 4 1 N b 5 1 4 2 M o 5 54 3 T c 5 9 4 4 R u 6 3 4 5 R h 6 7 4 6 P d 7 1 4 7 A g 7 5 4 8 C d 7 9 4 9 In 8 5 5 0 S n 9 1 5 1 S b 9 7 5 2 T e 1 0 3 5 3 I 1 0 9 5 4 X e 1 1 6 5 Properties 5 5 C s 6 5 6 B a 1 2 7 2 H f 4 8 7 3 T a 5 2 7 4 W 5 6 7 5 R e 6 0 7 6 O s 6 4 7 7 Ir 6 8 7 8 P t 7 2 7 9 A u 7 6 8 0 H g 8 0 8 1 T l 8 6 8 2 P b 9 2 8 3 B 9 i 8 8 4 P o 1 0 4 8 5 A t 1 1 0 8 6 R n 1 1 7 4 6 NaCl,cF8,225 ¤ AuCu ,cP4,221 8 7 F r 7 8 8 R a 1 3 1 0 4 R f 4 9 1 0 5 D b 5 3 1 0 7 B h 6 1 1 0 8 H s 6 5 1 0 9 M t 6 9 1 1 0 D s 7 3 1 1 2 U u b 8 1 1 1 3 U u t 8 7 1 1 4 U u q 9 31 1 1 6 U u h 1 0 51 1 7 U u s 1 1 1 1 1 8 U u o 1 1 8 1 0 6 S g 5 7 1 1 1 R g 7 7 1 5 U u p 9 9 7 3 No Link to Periodic Table established 2 T ¡[°C ] m 1500 2000 2500 3000 Materials Properties R.L. Fleischer, J. Mater. Sci. (1987), 22, 2281

Recommend

More recommend